ID: ALA2022484

Max Phase: Preclinical

Molecular Formula: C32H36N4O6

Molecular Weight: 572.66

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H36N4O6/c1-2-9-30(39)42-25-16-14-24(15-17-25)34-28(37)18-19-29(38)35-27(21-23-12-7-4-8-13-23)32(41)36-26(31(33)40)20-22-10-5-3-6-11-22/h3-8,10-17,26-27H,2,9,18-21H2,1H3,(H2,33,40)(H,34,37)(H,35,38)(H,36,41)/t26-,27-/m0/s1

Standard InChI Key:  WNVDDHUUZLVBGW-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: 572.66

Molecular Weight (Monoisotopic): 572.2635

AlogP: 3.05

#Rotatable Bonds: 15

Polar Surface Area: 156.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.07

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.45

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