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Brostallicin , DNA disrupting agent, CAS No.203258-60-0, DNA disrupting agent
Basic Description
Synonyms
Brostallicin | BROSTALLICIN [WHO-DD] | PNU166196 | 4-(2-BROMOACRYLAMIDO)-N'''-(2-GUANIDINOETHYL)-1,1',1'',1'''-TETRAMETHYL-N,4':N',4'':N'',4'''-QUATER(PYRROLE-2-CARBOXAMIDE) | UNII-RPC6R41K4I | DTXSID70174222 | 4-(2-Bromoacrylamido)-N'''-(2-guanidinoethyl
Action Type
DISRUPTING AGENT
Mechanism of action
DNA disrupting agent
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
N-arylamides
Intermediate Tree Nodes
Not available
Direct Parent
N-arylamides
Alternative Parents
2-heteroaryl carboxamides Pyrrole carboxamides N-methylpyrroles Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Vinyl bromides Azacyclic compounds Bromoalkenes Carboximidamides Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organobromides Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - N-methylpyrrole - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Bromoalkene - Haloalkene - Organoheterocyclic compound - Vinyl bromide - Vinyl halide - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl 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.
Names and Identifiers
IUPAC Name
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
INCHI
InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)
InChIKey
RXOVOXFAAGIKDQ-UHFFFAOYSA-N
Smiles
CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br
Isomeric SMILES
CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br
Molecular Weight
723.6
Reaxy-Rn
25322054
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25322054&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
723.600 g/mol
XLogP3
-0.900
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
12
Exact Mass
722.204 Da
Monoisotopic Mass
722.204 Da
Topological Polar Surface Area
230.000 Ų
Heavy Atom Count
48
Formal Charge
0
Complexity
1280.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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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