ID: ALA2022485

Max Phase: Preclinical

Molecular Formula: C34H37N5O6

Molecular Weight: 611.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1

Standard InChI:  InChI=1S/C34H37N5O6/c1-2-8-32(42)45-25-15-13-24(14-16-25)37-30(40)17-18-31(41)38-29(19-22-9-4-3-5-10-22)34(44)39-28(33(35)43)20-23-21-36-27-12-7-6-11-26(23)27/h3-7,9-16,21,28-29,36H,2,8,17-20H2,1H3,(H2,35,43)(H,37,40)(H,38,41)(H,39,44)/t28-,29-/m0/s1

Standard InChI Key:  RCUTXZHEBWJWPU-VMPREFPWSA-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: 611.70

Molecular Weight (Monoisotopic): 611.2744

AlogP: 3.53

#Rotatable Bonds: 15

Polar Surface Area: 172.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.44

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