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Ibrexafungerp , 1,3-beta-glucan synthase inhibitor, CAS No.1207753-03-4, 1,3-beta-glucan synthase inhibitor
Basic Description
Synonyms
Ibrexafungerp | AKOS032946516 | ibrexafungerpum | Ibrexafungerp [USAN] | (1S,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)-15-[[(2R)-2-amino-2,3,3-trimethylbutyl]oxy]-8-[(1R)-1,2-dimethylpropyl]-14-[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-1,6,6a,7,8,9,10,10a,10b,1
Action Type
INHIBITOR
Mechanism of action
1,3-beta-glucan synthase inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Hydroxysteroids
Intermediate Tree Nodes
Not available
Direct Parent
Hydroxysteroids
Alternative Parents
Sesquiterpenoids Naphthopyrans Pyridyl-1,2,4-triazoles Naphthalenes Pyrans Oxanes Triazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Oxacyclic compounds Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
15-hydroxysteroid - Hydroxysteroid - Sesquiterpenoid - Naphthopyran - Pyridyltriazole - Pyridyl-1,2,4-triazole - Naphthalene - Oxane - Pyran - Pyridine - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
INCHI
InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,5
InChIKey
BODYFEUFKHPRCK-ZCZMVWJSSA-N
Smiles
CC(C)C(C)C1(CCC2(C3CCC4C5(COCC4(C3=CCC2(C1C(=O)O)C)CC(C5OCC(C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C
Isomeric SMILES
C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC[C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5OC[C@@](C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C
PubChem CID
46871657
Molecular Weight
730
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
730.000 g/mol
XLogP3
5.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
9
Exact Mass
729.519 Da
Monoisotopic Mass
729.519 Da
Topological Polar Surface Area
125.000 Ų
Heavy Atom Count
53
Formal Charge
0
Complexity
1430.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
12
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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