ID: ALA2371370

Max Phase: Preclinical

Molecular Formula: C20H38N4O5S

Molecular Weight: 446.61

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C20H38N4O5S/c1-7-12(6)16(19(27)22-14(20(28)29)8-10(2)3)24-18(26)15(11(4)5)23-17(25)13(21)9-30/h10-16,30H,7-9,21H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t12-,13-,14-,15-,16-/m0/s1

Standard InChI Key:  ULSBWQWKNJASCN-QXKUPLGCSA-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: 446.61

Molecular Weight (Monoisotopic): 446.2563

AlogP: 0.53

#Rotatable Bonds: 13

Polar Surface Area: 150.62

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.98

CX Basic pKa: 7.78

CX LogP: -0.93

CX LogD: -1.06

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: 0.22

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