ID: ALA3350314

Max Phase: Preclinical

Molecular Formula: C29H46N6O6S2

Molecular Weight: 638.86

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C29H46N6O6S2/c1-17(2)24(34-26(37)22(16-42)33-25(36)20(31)10-6-7-12-30)28(39)35-15-19-9-5-4-8-18(19)14-23(35)27(38)32-21(29(40)41)11-13-43-3/h4-5,8-9,17,20-24,42H,6-7,10-16,30-31H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t20-,21-,22-,23-,24+/m0/s1

Standard InChI Key:  VWVKWGUXIOOQGM-QCCYXRBGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 638.86

Molecular Weight (Monoisotopic): 638.2920

AlogP: 0.27

#Rotatable Bonds: 17

Polar Surface Area: 196.95

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.73

CX Basic pKa: 13.55

CX LogP: -2.02

CX LogD: -2.71

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.09

Np Likeness Score: -0.07

References

1. Clerc F, Guitton J, Fromage N, Lelievre Y, Duchesne M, Tocque B, James-Surcouf E, Commercon A, Becquart J.  (1995)  Constrained analogs of KCVFM with improved inhibitory properties against farnesyl transferase,  5  (16): [10.1016/0960-894X(95)00314-J]

2. Clerc F, Guitton J, Fromage N, Lelievre Y, Duchesne M, Tocque B, James-Surcouf E, Commercon A, Becquart J.  (1995)  Constrained analogs of KCVFM with improved inhibitory properties against farnesyl transferase,  5  (16): [10.1016/0960-894X(95)00314-J]

Source

Source(1):

• Scientific Literature