ID: ALA1790331

Max Phase: Preclinical

Molecular Formula: C38H46N6O4S

Molecular Weight: 682.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C38H46N6O4S/c1-5-27(2)35(42-36(45)19-32-21-40-26-44(32)22-29-15-13-28(20-39)14-16-29)24-43(23-31-11-8-10-30-9-6-7-12-33(30)31)25-37(46)41-34(17-18-49-4)38(47)48-3/h6-16,21,26-27,34-35H,5,17-19,22-25H2,1-4H3,(H,41,46)(H,42,45)/t27-,34+,35-/m1/s1

Standard InChI Key:  HQFUINJGHRJKJL-MUQYBZNMSA-N

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

Properties

Molecular Weight: 682.89

Molecular Weight (Monoisotopic): 682.3301

AlogP: 4.94

#Rotatable Bonds: 18

Polar Surface Area: 129.35

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: 7.40

CX LogP: 4.85

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: -1.13

References

1. Bell IM..  (2004)  Inhibitors of farnesyltransferase: a rational approach to cancer chemotherapy?,  47  (8): [PMID:15055985] [10.1021/jm0305467]

2. Anthony NJ, Gomez RP, Schaber MD, Mosser SD, Hamilton KA, O'Neil TJ, Koblan KS, Graham SL, Hartman GD, Shah D, Rands E, Kohl NE, Gibbs JB, Oliff AI..  (1999)  Design and in vivo analysis of potent non-thiol inhibitors of farnesyl protein transferase.,  42  (17): [PMID:10464022] [10.1021/jm990080l]

Source

Source(1):

• Scientific Literature