ID: ALA593675

Max Phase: Preclinical

Molecular Formula: C28H40N6O8S3

Molecular Weight: 684.86

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C28H40N6O8S3/c1-16(2)11-19(28(39)40)33-27(38)21(15-44)32-24(35)12-29-26(37)20(14-43)31-25(36)13-30-45(41,42)23-10-6-7-17-18(23)8-5-9-22(17)34(3)4/h5-10,16,19-21,30,43-44H,11-15H2,1-4H3,(H,29,37)(H,31,36)(H,32,35)(H,33,38)(H,39,40)/t19-,20-,21-/m0/s1

Standard InChI Key:  VQCUNGCGXYPTHJ-ACRUOGEOSA-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: 684.86

Molecular Weight (Monoisotopic): 684.2070

AlogP: -0.25

#Rotatable Bonds: 17

Polar Surface Area: 203.11

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.87

CX Basic pKa: 4.71

CX LogP: -1.02

CX LogD: -3.17

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.65

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