ID: ALA1240875

Max Phase: Preclinical

Molecular Formula: C31H38N6O6

Molecular Weight: 590.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O

Standard InChI:  InChI=1S/C31H38N6O6/c1-21(2)18-25(35-31(42)43-20-23-12-7-4-8-13-23)28(39)34-24(19-22-10-5-3-6-11-22)27(38)29(40)33-15-9-16-37-17-14-26(32)36-30(37)41/h3-8,10-14,17,21,24-25H,9,15-16,18-20H2,1-2H3,(H,33,40)(H,34,39)(H,35,42)(H2,32,36,41)/t24?,25-/m0/s1

Standard InChI Key:  GMVNISWUDAZZOM-BBMPLOMVSA-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: 590.68

Molecular Weight (Monoisotopic): 590.2853

AlogP: 1.97

#Rotatable Bonds: 15

Polar Surface Area: 174.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.39

References

1. Ovat A, Li ZZ, Hampton CY, Asress SA, Fernández FM, Glass JD, Powers JC..  (2010)  Peptidyl alpha-ketoamides with nucleobases, methylpiperazine, and dimethylaminoalkyl substituents as calpain inhibitors.,  53  (17): [PMID:20690647] [10.1021/jm901221v]

Source

Source(1):

• Scientific Literature