Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-[3-(3-cyclopropylmethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-benzonitrile

ID: ALA450336

Chembl Id: CHEMBL450336

PubChem CID: 10874725

Max Phase: Preclinical

Molecular Formula: C30H35N5O2

Molecular Weight: 497.64

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O

Standard InChI:  InChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1

Standard InChI Key:  XUQVGNQCLMEBOL-XZWHSSHBSA-N

Associated Targets(Human)

FNTA Tclin Protein farnesyltransferase (3470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FNTA Tclin Geranylgeranyl transferase type I (851 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FNTA Tclin Protein farnesyl/geranylgeranyl transferase (143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 497.64Molecular Weight (Monoisotopic): 497.2791AlogP: 4.99#Rotatable Bonds: 7
Polar Surface Area: 97.17Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.12CX LogP: 3.91CX LogD: 3.12
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.50Np Likeness Score: -0.52

References

1. deSolms SJ, Ciccarone TM, MacTough SC, Shaw AW, Buser CA, Ellis-Hutchings M, Fernandes C, Hamilton KA, Huber HE, Kohl NE, Lobell RB, Robinson RG, Tsou NN, Walsh ES, Graham SL, Beese LS, Taylor JS..  (2003)  Dual protein farnesyltransferase-geranylgeranyltransferase-I inhibitors as potential cancer chemotherapeutic agents.,  46  (14): [PMID:12825937] [10.1021/jm020587n]

Source