ID: ALA4555678

Max Phase: Preclinical

Molecular Formula: C32H40N6O6

Molecular Weight: 604.71

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCOc1ccc(C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)OCc2ccccc2)[C@@H](C)CC)cc1

Standard InChI:  InChI=1S/C32H40N6O6/c1-4-19-43-27-16-14-24(15-17-27)20-26(21-39)35-31(41)29(23(3)5-2)37-30(40)28(13-9-10-18-34-38-33)36-32(42)44-22-25-11-7-6-8-12-25/h1,6-8,11-12,14-17,21,23,26,28-29H,5,9-10,13,18-20,22H2,2-3H3,(H,35,41)(H,36,42)(H,37,40)/t23-,26-,28-,29-/m0/s1

Standard InChI Key:  OXCDTQCCRLFFAR-QACLQDTKSA-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: 604.71

Molecular Weight (Monoisotopic): 604.3009

AlogP: 4.23

#Rotatable Bonds: 19

Polar Surface Area: 171.59

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.20

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: -0.05

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