ID: ALA3216642

Max Phase: Preclinical

Molecular Formula: C25H36Cl2N4O5S

Molecular Weight: 502.64

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1ncccc1O)C(C)C)C(=O)O.Cl.Cl

Standard InChI:  InChI=1S/C25H34N4O5S.2ClH/c1-16(2)22(27-15-20-21(30)10-7-12-26-20)24(32)29-19(14-17-8-5-4-6-9-17)23(31)28-18(25(33)34)11-13-35-3;;/h4-10,12,16,18-19,22,27,30H,11,13-15H2,1-3H3,(H,28,31)(H,29,32)(H,33,34);2*1H/t18-,19-,22-;;/m0../s1

Standard InChI Key:  JTMCFJDJTJLUIH-UHKUWVFFSA-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: 502.64

Molecular Weight (Monoisotopic): 502.2250

AlogP: 1.95

#Rotatable Bonds: 14

Polar Surface Area: 140.65

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.79

CX Basic pKa: 7.56

CX LogP: -0.22

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.31

References

1. Kowalczyk JJ, Ackermann K, Garcia AM, Lewis MD.  (1995)  Phenolic replacements for cysteine in farnesyl transferase inhibitors based on CVFM,  5  (24): [10.1016/0960-894X(95)00540-3]

Source

Source(1):

• Scientific Literature