ID: ALA2371366

Max Phase: Preclinical

Molecular Formula: C23H36N4O5S2

Molecular Weight: 512.70

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C23H36N4O5S2/c1-4-14(2)19(27-20(28)16(24)13-33)22(30)26-18(12-15-8-6-5-7-9-15)21(29)25-17(23(31)32)10-11-34-3/h5-9,14,16-19,33H,4,10-13,24H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t14-,16-,17-,18-,19-/m0/s1

Standard InChI Key:  IDHPTXMIDFPFMV-GBBGEASQSA-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: 512.70

Molecular Weight (Monoisotopic): 512.2127

AlogP: 0.82

#Rotatable Bonds: 15

Polar Surface Area: 150.62

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.79

CX Basic pKa: 7.78

CX LogP: -0.77

CX LogD: -0.90

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -0.03

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