ID: ALA2022678

Max Phase: Preclinical

Molecular Formula: C28H30N4O5

Molecular Weight: 502.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C28H30N4O5/c29-27(36)23(17-19-7-3-1-4-8-19)32-28(37)24(18-20-9-5-2-6-10-20)31-26(35)16-15-25(34)30-21-11-13-22(33)14-12-21/h1-14,23-24,33H,15-18H2,(H2,29,36)(H,30,34)(H,31,35)(H,32,37)/t23-,24-/m0/s1

Standard InChI Key:  RXDKWBDBIYXONI-ZEQRLZLVSA-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: 502.57

Molecular Weight (Monoisotopic): 502.2216

AlogP: 2.05

#Rotatable Bonds: 12

Polar Surface Area: 150.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.46

CX Basic pKa:

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -0.35

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