ID: ALA2022675

Max Phase: Preclinical

Molecular Formula: C32H36N4O8

Molecular Weight: 604.66

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](Cc2ccc(O)cc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C32H36N4O8/c1-2-3-30(41)44-25-14-8-22(9-15-25)34-28(39)16-17-29(40)35-27(19-21-6-12-24(38)13-7-21)32(43)36-26(31(33)42)18-20-4-10-23(37)11-5-20/h4-15,26-27,37-38H,2-3,16-19H2,1H3,(H2,33,42)(H,34,39)(H,35,40)(H,36,43)/t26-,27-/m0/s1

Standard InChI Key:  JBJWEHPIYZOTDZ-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: 604.66

Molecular Weight (Monoisotopic): 604.2533

AlogP: 2.46

#Rotatable Bonds: 15

Polar Surface Area: 197.15

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: -0.28

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