ID: ALA2022676

Max Phase: Preclinical

Molecular Formula: C35H44N4O5

Molecular Weight: 600.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C35H44N4O5/c1-2-3-4-5-12-23-44-29-19-17-28(18-20-29)37-32(40)21-22-33(41)38-31(25-27-15-10-7-11-16-27)35(43)39-30(34(36)42)24-26-13-8-6-9-14-26/h6-11,13-20,30-31H,2-5,12,21-25H2,1H3,(H2,36,42)(H,37,40)(H,38,41)(H,39,43)/t30-,31-/m0/s1

Standard InChI Key:  DQBLUSOCXDUMFU-CONSDPRKSA-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: 600.76

Molecular Weight (Monoisotopic): 600.3312

AlogP: 4.69

#Rotatable Bonds: 19

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: 4.97

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.47

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