ID: ALA4070848

Max Phase: Preclinical

Molecular Formula: C31H34ClN3O5

Molecular Weight: 564.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1

Standard InChI:  InChI=1S/C31H34ClN3O5/c1-20(2)15-26(34-29(38)25-18-23(32)13-14-28(25)37)31(40)35-27(17-22-11-7-4-8-12-22)30(39)33-24(19-36)16-21-9-5-3-6-10-21/h3-14,18-20,24,26-27,37H,15-17H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)/t24-,26-,27-/m0/s1

Standard InChI Key:  QHTDHPCVPRJXDF-URORMMCBSA-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: 564.08

Molecular Weight (Monoisotopic): 563.2187

AlogP: 3.84

#Rotatable Bonds: 13

Polar Surface Area: 124.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.66

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.10

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