ID: ALA1240876

Max Phase: Preclinical

Molecular Formula: C32H45N5O5

Molecular Weight: 579.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C32H45N5O5/c1-24(2)21-28(35-32(41)42-23-26-13-8-5-9-14-26)30(39)34-27(22-25-11-6-4-7-12-25)29(38)31(40)33-15-10-16-37-19-17-36(3)18-20-37/h4-9,11-14,24,27-28H,10,15-23H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t27?,28-/m0/s1

Standard InChI Key:  PODDGZAZCICMEW-CPRJBALCSA-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: 579.74

Molecular Weight (Monoisotopic): 579.3421

AlogP: 2.38

#Rotatable Bonds: 15

Polar Surface Area: 120.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.41

CX Basic pKa: 7.41

CX LogP: 3.59

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.56

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