ID: ALA2371368

Max Phase: Preclinical

Molecular Formula: C20H40N4O4S

Molecular Weight: 432.63

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](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C20H40N4O4S/c1-7-13(6)17(19(26)23-15(20(27)28)8-11(2)3)24-18(25)16(12(4)5)22-9-14(21)10-29/h11-17,22,29H,7-10,21H2,1-6H3,(H,23,26)(H,24,25)(H,27,28)/t13-,14+,15-,16-,17-/m0/s1

Standard InChI Key:  CSSIJCNUWSQRSC-QEOTZNIISA-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: 432.63

Molecular Weight (Monoisotopic): 432.2770

AlogP: 1.00

#Rotatable Bonds: 14

Polar Surface Area: 133.55

Molecular Species: ZWITTERION

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa: 9.00

CX LogP: -0.44

CX LogD: -0.45

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: 0.16

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