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

ID: ALA322435

Chembl Id: CHEMBL322435

PubChem CID: 11016692

Max Phase: Preclinical

Molecular Formula: C31H37N5O2

Molecular Weight: 511.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O

Standard InChI:  InChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1

Standard InChI Key:  KVTUJRZUQCULNT-IOWSJCHKSA-N

Alternative Forms

1. Parent:

   

   ALA322435

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 511.67

Molecular Weight (Monoisotopic): 511.2947

AlogP: 5.38

#Rotatable Bonds: 8

Polar Surface Area: 97.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.12

CX LogP: 4.36

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -0.43

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

Source(1):

• Scientific Literature