ID: ALA1242959

Max Phase: Preclinical

Molecular Formula: C26H40N4O6

Molecular Weight: 504.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1

Standard InChI:  InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21?,22-/m0/s1

Standard InChI Key:  TZVQRMYLYQNBOA-KEKNWZKVSA-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: 504.63

Molecular Weight (Monoisotopic): 504.2948

AlogP: 1.63

#Rotatable Bonds: 14

Polar Surface Area: 126.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.43

CX Basic pKa: 6.34

CX LogP: 2.39

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.74

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