ID: ALA2371375

Max Phase: Preclinical

Molecular Formula: C19H37N3O4S2

Molecular Weight: 435.66

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NCCCS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C19H37N3O4S2/c1-6-13(4)16(18(24)21-14(19(25)26)8-11-28-5)22-17(23)15(12(2)3)20-9-7-10-27/h12-16,20,27H,6-11H2,1-5H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16-/m0/s1

Standard InChI Key:  HLPYFIXSYAAADB-VGWMRTNUSA-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: 435.66

Molecular Weight (Monoisotopic): 435.2225

AlogP: 1.77

#Rotatable Bonds: 15

Polar Surface Area: 107.53

Molecular Species: ZWITTERION

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa: 8.96

CX LogP: -0.20

CX LogD: -0.21

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.20

Np Likeness Score: -0.19

References

1. Graham SL, deSolms SJ, Giuliani EA, Kohl NE, Mosser SD, Oliff AI, Pompliano DL, Rands E, Breslin MJ, Deana AA..  (1994)  Pseudopeptide inhibitors of Ras farnesyl-protein transferase.,  37  (6): [PMID:8145221] [10.1021/jm00032a004]

Source

Source(1):

• Scientific Literature