ID: ALA2022673

Max Phase: Preclinical

Molecular Formula: C32H36N4O7

Molecular Weight: 588.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C32H36N4O7/c1-2-6-30(40)43-25-15-11-23(12-16-25)34-28(38)17-18-29(39)35-27(20-22-9-13-24(37)14-10-22)32(42)36-26(31(33)41)19-21-7-4-3-5-8-21/h3-5,7-16,26-27,37H,2,6,17-20H2,1H3,(H2,33,41)(H,34,38)(H,35,39)(H,36,42)/t26-,27-/m0/s1

Standard InChI Key:  TWPMPPBKEBDBDK-SVBPBHIXSA-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: 588.66

Molecular Weight (Monoisotopic): 588.2584

AlogP: 2.76

#Rotatable Bonds: 15

Polar Surface Area: 176.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.33

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