ID: ALA4076234

Max Phase: Preclinical

Molecular Formula: C32H29ClN2O4

Molecular Weight: 541.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C32H29ClN2O4/c33-26-16-17-30(39-22-25-14-8-3-9-15-25)28(20-26)31(37)35-29(19-24-12-6-2-7-13-24)32(38)34-27(21-36)18-23-10-4-1-5-11-23/h1-17,20-21,27,29H,18-19,22H2,(H,34,38)(H,35,37)/t27-,29-/m0/s1

Standard InChI Key:  BEGUUUREXLEBPQ-YTMVLYRLSA-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: 541.05

Molecular Weight (Monoisotopic): 540.1816

AlogP: 5.19

#Rotatable Bonds: 12

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.38

References

1. Jorda R, Dušek J, Řezníčková E, Pauk K, Magar PP, Imramovský A, Kryštof V..  (2017)  Synthesis and antiproteasomal activity of novel O-benzyl salicylamide-based inhibitors built from leucine and phenylalanine.,  135  [PMID:28441582] [10.1016/j.ejmech.2017.04.027]

Source

Source(1):

• Scientific Literature