ID: ALA4084020

Max Phase: Preclinical

Molecular Formula: C35H42ClN3O5

Molecular Weight: 620.19

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C35H42ClN3O5/c1-23(2)17-28(21-40)37-34(42)31(19-25-11-7-5-8-12-25)39-35(43)30(18-24(3)4)38-33(41)29-20-27(36)15-16-32(29)44-22-26-13-9-6-10-14-26/h5-16,20-21,23-24,28,30-31H,17-19,22H2,1-4H3,(H,37,42)(H,38,41)(H,39,43)/t28?,30-,31-/m0/s1

Standard InChI Key:  QMLMSASDAACMOZ-JDWSMFLASA-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: 620.19

Molecular Weight (Monoisotopic): 619.2813

AlogP: 5.52

#Rotatable Bonds: 16

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.08

CX Basic pKa:

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.22

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