ID: ALA1242933

Max Phase: Preclinical

Molecular Formula: C28H38N4O5

Molecular Weight: 510.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H38N4O5/c1-20(2)17-24(31-28(36)37-19-22-13-9-6-10-14-22)26(34)30-23(18-21-11-7-5-8-12-21)25(33)27(35)29-15-16-32(3)4/h5-14,20,23-24H,15-19H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t23?,24-/m0/s1

Standard InChI Key:  BVYSBHFSUCNWMZ-CGAIIQECSA-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: 510.64

Molecular Weight (Monoisotopic): 510.2842

AlogP: 2.30

#Rotatable Bonds: 14

Polar Surface Area: 116.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: 7.81

CX LogP: 3.68

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.43

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