ID: ALA2371378

Max Phase: Preclinical

Molecular Formula: C23H38N4O4S2

Molecular Weight: 498.72

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C23H38N4O4S2/c1-4-15(2)20(25-13-17(24)14-32)22(29)27-19(12-16-8-6-5-7-9-16)21(28)26-18(23(30)31)10-11-33-3/h5-9,15,17-20,25,32H,4,10-14,24H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)/t15-,17+,18-,19-,20-/m0/s1

Standard InChI Key:  UWKDLFAVWZFSPW-ZDNSCYFHSA-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: 498.72

Molecular Weight (Monoisotopic): 498.2334

AlogP: 1.30

#Rotatable Bonds: 16

Polar Surface Area: 133.55

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.77

CX Basic pKa: 9.01

CX LogP: -0.28

CX LogD: -0.29

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.14

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