ID: ALA2022677

Max Phase: Preclinical

Molecular Formula: C32H38N4O5

Molecular Weight: 558.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C32H38N4O5/c1-2-3-20-41-26-16-14-25(15-17-26)34-29(37)18-19-30(38)35-28(22-24-12-8-5-9-13-24)32(40)36-27(31(33)39)21-23-10-6-4-7-11-23/h4-17,27-28H,2-3,18-22H2,1H3,(H2,33,39)(H,34,37)(H,35,38)(H,36,40)/t27-,28-/m0/s1

Standard InChI Key:  MRBQAAKCJFSGJA-NSOVKSMOSA-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: 558.68

Molecular Weight (Monoisotopic): 558.2842

AlogP: 3.52

#Rotatable Bonds: 16

Polar Surface Area: 139.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.57

References

1. Park S, Yu J..  (2012)  An approach for differentiating isozymes. Construction of libraries containing short aromatic peptides as part of a method to design selective inhibitors against lipases.,  22  (9): [PMID:22483390] [10.1016/j.bmcl.2012.03.048]

Source

Source(1):

• Scientific Literature