ID: ALA593812

Max Phase: Preclinical

Molecular Formula: C32H46N8O10S2

Molecular Weight: 766.90

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C32H46N8O10S2/c1-17(2)13-22(32(47)48)39-30(45)21(14-27(34)42)38-29(44)20(11-12-26(33)41)37-31(46)23(16-51)36-28(43)15-35-52(49,50)25-10-6-7-18-19(25)8-5-9-24(18)40(3)4/h5-10,17,20-23,35,51H,11-16H2,1-4H3,(H2,33,41)(H2,34,42)(H,36,43)(H,37,46)(H,38,44)(H,39,45)(H,47,48)/t20-,21-,22-,23-/m0/s1

Standard InChI Key:  AZBVYEZRENWAED-MLCQCVOFSA-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: 766.90

Molecular Weight (Monoisotopic): 766.2778

AlogP: -1.68

#Rotatable Bonds: 21

Polar Surface Area: 289.29

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.74

CX Basic pKa: 4.69

CX LogP: -3.19

CX LogD: -5.33

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.44

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