ID: ALA608385

Max Phase: Preclinical

Molecular Formula: C32H44N8O8S2

Molecular Weight: 732.89

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O

Standard InChI:  InChI=1S/C32H44N8O8S2/c1-18(2)12-24(32(45)46)39-29(42)19(3)36-30(43)23(13-20-14-33-17-34-20)38-31(44)25(16-49)37-28(41)15-35-50(47,48)27-11-7-8-21-22(27)9-6-10-26(21)40(4)5/h6-11,14,17-19,23-25,35,49H,12-13,15-16H2,1-5H3,(H,33,34)(H,36,43)(H,37,41)(H,38,44)(H,39,42)(H,45,46)/t19-,23-,24-,25-/m0/s1

Standard InChI Key:  KBYPXIYSVBIRRP-KMAVCZJNSA-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: 732.89

Molecular Weight (Monoisotopic): 732.2724

AlogP: 0.17

#Rotatable Bonds: 18

Polar Surface Area: 231.79

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.89

CX Basic pKa: 6.74

CX LogP: -1.14

CX LogD: -1.79

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: -0.64

References

1. Krzysiak AJ, Aditya AV, Hougland JL, Fierke CA, Gibbs RA..  (2010)  Synthesis and screening of a CaaL peptide library versus FTase reveals a surprising number of substrates.,  20  (2): [PMID:20005705] [10.1016/j.bmcl.2009.11.011]

Source

Source(1):

• Scientific Literature