ID: ALA1242987

Max Phase: Preclinical

Molecular Formula: C27H43N5O5

Molecular Weight: 517.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H43N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-23H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22?,23-/m0/s1

Standard InChI Key:  DPDSXVZBABJLPY-WCSIJFPASA-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: 517.67

Molecular Weight (Monoisotopic): 517.3264

AlogP: 1.55

#Rotatable Bonds: 14

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: 12.45

CX Basic pKa: 7.41

CX LogP: 2.46

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -0.67

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