ID: ALA204398

Max Phase: Preclinical

Molecular Formula: C29H38N4O6S

Molecular Weight: 570.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCOC1O

Standard InChI:  InChI=1S/C29H38N4O6S/c1-16(2)13-22(27(35)31-20-11-12-38-29(20)37)32-28(36)26(17(3)4)33-25(34)15-39-18-9-10-24-21(14-18)30-19-7-5-6-8-23(19)40-24/h5-10,14,16-17,20,22,26,29-30,37H,11-13,15H2,1-4H3,(H,31,35)(H,32,36)(H,33,34)/t20-,22-,26+,29?/m0/s1

Standard InChI Key:  NTZYOTXUVHBKSM-YBSOJNAPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 570.71

Molecular Weight (Monoisotopic): 570.2512

AlogP: 3.17

#Rotatable Bonds: 11

Polar Surface Area: 138.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.38

References

1. Auvin S, Pignol B, Navet E, Troadec M, Carré D, Camara J, Bigg D, Chabrier PE..  (2006)  Novel dual inhibitors of calpain and lipid peroxidation with enhanced cellular activity.,  16  (6): [PMID:16380258] [10.1016/j.bmcl.2005.12.036]

Source

Source(1):

• Scientific Literature