ID: ALA2371383

Max Phase: Preclinical

Molecular Formula: C23H37N3O4S2

Molecular Weight: 483.70

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NCCCS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C23H37N3O4S2/c1-4-16(2)20(24-12-8-13-31)22(28)26-19(15-17-9-6-5-7-10-17)21(27)25-18(23(29)30)11-14-32-3/h5-7,9-10,16,18-20,24,31H,4,8,11-15H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t16-,18-,19-,20-/m0/s1

Standard InChI Key:  GKRCIRYJFGSJNF-LEAZDLGRSA-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: 483.70

Molecular Weight (Monoisotopic): 483.2225

AlogP: 2.36

#Rotatable Bonds: 16

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: 3.57

CX Basic pKa: 9.00

CX LogP: 0.57

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: -0.21

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