ID: ALA1790753

Max Phase: Preclinical

Molecular Formula: C18H38N4O4S

Molecular Weight: 406.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H38N4O4S/c1-4-6-14(17(24)22-15(7-8-23)18(25)26)21-10-16(12(3)5-2)20-9-13(19)11-27/h12-16,20-21,23,27H,4-11,19H2,1-3H3,(H,22,24)(H,25,26)/t12-,13-,14+,15+,16-/m1/s1

Standard InChI Key:  RNGWPEFOFYHBDA-RBGFHDKUSA-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: 406.59

Molecular Weight (Monoisotopic): 406.2614

AlogP: -0.04

#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: 3.76

CX Basic pKa: 9.10

CX LogP: -2.23

CX LogD: -3.00

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.18

Np Likeness Score: 0.43

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