ID: ALA1790754

Max Phase: Preclinical

Molecular Formula: C16H34N4O4S

Molecular Weight: 378.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H34N4O4S/c1-4-11(2)14(18-7-12(17)10-25)8-20(3)9-15(22)19-13(5-6-21)16(23)24/h11-14,18,21,25H,4-10,17H2,1-3H3,(H,19,22)(H,23,24)/t11-,12-,13+,14-/m1/s1

Standard InChI Key:  YIWYCKNKKUUWPT-YIYPIFLZSA-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: 378.54

Molecular Weight (Monoisotopic): 378.2301

AlogP: -0.87

#Rotatable Bonds: 14

Polar Surface Area: 127.92

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.95

CX Basic pKa: 9.56

CX LogP: -3.28

CX LogD: -3.41

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: -0.19

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