ID: ALA2115025

Max Phase: Preclinical

Molecular Formula: C28H44N6O6S2

Molecular Weight: 624.83

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C28H44N6O6S2/c1-16(2)22(32-25(37)26(41)33-23(35)19(30)10-6-7-12-29)27(38)34-15-18-9-5-4-8-17(18)14-21(34)24(36)31-20(28(39)40)11-13-42-3/h4-5,8-9,16,19-22,26,41H,6-7,10-15,29-30H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H,39,40)/t19-,20-,21-,22+,26-/m0/s1

Standard InChI Key:  AFEXYTZJFRSLAP-NNIVGBBESA-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: 624.83

Molecular Weight (Monoisotopic): 624.2764

AlogP: 0.23

#Rotatable Bonds: 16

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: 21.02

CX LogP: -2.21

CX LogD: -2.59

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.18

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