ID: ALA1790752

Max Phase: Preclinical

Molecular Formula: C22H38N4O4S

Molecular Weight: 454.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS

Standard InChI:  InChI=1S/C22H38N4O4S/c1-3-15(2)20(24-12-17(23)14-31)13-25-19(11-16-7-5-4-6-8-16)21(28)26-18(9-10-27)22(29)30/h4-8,15,17-20,24-25,27,31H,3,9-14,23H2,1-2H3,(H,26,28)(H,29,30)/t15-,17-,18+,19+,20-/m1/s1

Standard InChI Key:  CEJBPRKOKJPEIY-LFZDHENXSA-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: 454.64

Molecular Weight (Monoisotopic): 454.2614

AlogP: 0.40

#Rotatable Bonds: 16

Polar Surface Area: 136.71

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa: 9.10

CX LogP: -1.50

CX LogD: -1.99

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: 0.35

References

1. deSolms SJ, Giuliani EA, Graham SL, Koblan KS, Kohl NE, Mosser SD, Oliff AI, Pompliano DL, Rands E, Scholz TH, Wiscount CM, Gibbs JB, Smith RL..  (1998)  N-Arylalkyl pseudopeptide inhibitors of farnesyltransferase.,  41  (14): [PMID:9651171] [10.1021/jm9800907]

Source

Source(1):

• Scientific Literature