ID: ALA4574306

Max Phase: Preclinical

Molecular Formula: C35H39N3O6

Molecular Weight: 597.71

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCOc1ccc(C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C35H39N3O6/c1-4-19-43-30-17-15-27(16-18-30)21-29(23-39)36-33(40)31(20-25(2)3)37-34(41)32(22-26-11-7-5-8-12-26)38-35(42)44-24-28-13-9-6-10-14-28/h1,5-18,23,25,29,31-32H,19-22,24H2,2-3H3,(H,36,40)(H,37,41)(H,38,42)/t29-,31-,32-/m0/s1

Standard InChI Key:  WSVOEMOIQLXZQI-GOBOWQCMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 597.71

Molecular Weight (Monoisotopic): 597.2839

AlogP: 3.99

#Rotatable Bonds: 16

Polar Surface Area: 122.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.14

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -0.21

References

1. Pehere AD, Nguyen S, Garlick SK, Wilson DW, Hudson I, Sykes MJ, Morton JD, Abell AD..  (2019)  Tripeptide analogues of MG132 as protease inhibitors.,  27  (2): [PMID:30581047] [10.1016/j.bmc.2018.12.022]

Source

Source(1):

• Scientific Literature