ID: ALA4076340

Max Phase: Preclinical

Molecular Formula: C32H44ClN3O5

Molecular Weight: 586.17

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H44ClN3O5/c1-20(2)14-25(18-37)34-31(39)27(15-21(3)4)36-32(40)28(16-22(5)6)35-30(38)26-17-24(33)12-13-29(26)41-19-23-10-8-7-9-11-23/h7-13,17-18,20-22,25,27-28H,14-16,19H2,1-6H3,(H,34,39)(H,35,38)(H,36,40)/t25-,27-,28-/m0/s1

Standard InChI Key:  ZYQSUKWJMFEFFA-MYKRZTLLSA-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: 586.17

Molecular Weight (Monoisotopic): 585.2969

AlogP: 5.32

#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: 12.14

CX Basic pKa:

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.23

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