Details of the Drug

General Information of Drug (ID: DMUI5PA)

Drug Name

Brostallicin

Synonyms

Brostallicin; UNII-RPC6R41K4I; 203258-60-0; RPC6R41K4I; PNU-166196A; Brostallicin [INN]; AC1OCFEA; SCHEMBL3678233; CHEMBL1189025; DTXSID70174222; ZINC3979512; Z-3228; 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

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

723.6

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C30H35BrN12O5
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
Canonical 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
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

Cross-matching ID

PubChem CID: 6918408
CAS Number: 203258-60-0
UNII: RPC6R41K4I
DrugBank ID: DB06598
TTD ID: D0OY5G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid minor groove (hDNA min)	TTOVXHF	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00633165) Brostallicin Clinical Trial for Myxoid Liposarcoma. U.S. National Institutes of Health.
2	Brostallicin (PNU-166196), a new minor groove DNA binder: preclinical and clinical activity. Expert Opin Investig Drugs. 2009 Dec;18(12):1939-46.