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]

• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL108425
  CAS Number: 148869-05-0
  TTD ID: D0Y2OG
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

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.