Details of the Drug

General Information of Drug (ID: DM7WDAG)

Drug Name

YM-511

Synonyms

YM 511; YM511 (pharmaceutical); 148869-05-0; YM-511; Benzonitrile,4-[[(4-bromophenyl)methyl]-4H-1,2,4-triazol-4-ylamino]-; 4-[[(4-BROMOPHENYL)METHYL]-4H-1,2,4-TRIAZOL-4-YLAMINO]BENZONITRILE; YM511; ACMC-20n5jr; SCHEMBL544997; CHEMBL108425; AC1L430I; CTK4C5946; BDBM10016; DTXSID50164121; GGPPBTSXFROGAE-UHFFFAOYSA-N; MolPort-023-276-728; ZINC598425; AKOS024457519; B5405; 4-[N-(4-bromobenzyl)-N-(4-cyanophenyl)amino]-4H-1,2,4-triazole; 4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile; Benzonitrile, 4-(((4-bromophenyl

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

354.2

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H12BrN5
IUPAC Name: 4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
Canonical SMILES: C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)Br
InChI: InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
InChIKey: GGPPBTSXFROGAE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 177865
CAS Number: 148869-05-0
TTD ID: D0Y2OG

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aromatase (CYP19A1)	OTZ6XF74	CP19A_HUMAN	Gene/Protein Processing	[3]

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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 800002721)
2	First dual aromatase-steroid sulfatase inhibitors. J Med Chem. 2003 Jul 17;46(15):3193-6.
3	Early phase II study of the new aromatase inhibitor YM511 in postmenopausal patients with breast cancer. Difficulty in clinical dose recommendation based on preclinical and phase I findings. Anticancer Res. 2003 Jul-Aug;23(4):3533-42.