Details of the Drug

General Information of Drug (ID: DMWVPEU)

Drug Name

Tallimustine

Synonyms

Tallimustine; Tallimustine [INN]; UNII-71193OXG6S; 115308-98-0; 71193OXG6S; N'-(2-Amidinoethyl)-4-(p-(bis(2-chloroethyl)amino)benzamido)-1,1',1'-trimethyl-N,4':N',4'-ter(pyrrole-2-carboxamide); 1H-Pyrrole-2-carboxamide, N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-4-[[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1- methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl-; 1H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-((4-(bis(2-chloroethy

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

697.6

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C32H38Cl2N10O4
IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
Canonical SMILES: CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl
InChI: InChI=1S/C32H38Cl2N10O4/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47)
InChIKey: ARKYUICTMUZVEW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65924
CAS Number: 115308-98-0
DrugBank ID: DB15466
TTD ID: D05BTR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001279)
2	Sequence-specific DNA alkylation of novel tallimustine derivatives. Anticancer Drug Des. 1998 Apr;13(3):193-205.