ID: ALA2371387

Max Phase: Preclinical

Molecular Formula: C19H38N4O4S2

Molecular Weight: 450.67

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C19H38N4O4S2/c1-6-12(4)16(18(25)22-14(19(26)27)7-8-29-5)23-17(24)15(11(2)3)21-9-13(20)10-28/h11-16,21,28H,6-10,20H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14-,15-,16-/m0/s1

Standard InChI Key:  VPRPSBDREGJEGM-QRJUGERDSA-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: 450.67

Molecular Weight (Monoisotopic): 450.2334

AlogP: 0.71

#Rotatable Bonds: 15

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: 3.86

CX Basic pKa: 9.00

CX LogP: -1.05

CX LogD: -1.05

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.20

Np Likeness Score: -0.11

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