ID: ALA4452330

Max Phase: Preclinical

Molecular Formula: C37H52N6O7

Molecular Weight: 692.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)N2CCN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CC2)cc1

Standard InChI:  InChI=1S/C37H52N6O7/c1-24(2)20-29(32(44)37(5)23-50-37)39-34(46)31(22-26-10-8-7-9-11-26)40-33(45)30(21-25(3)4)41-36(48)43-18-16-42(17-19-43)35(47)38-27-12-14-28(49-6)15-13-27/h7-15,24-25,29-31H,16-23H2,1-6H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t29-,30-,31-,37+/m0/s1

Standard InChI Key:  XDCSOEDNLXDNQZ-CQMLEQORSA-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: 692.86

Molecular Weight (Monoisotopic): 692.3897

AlogP: 3.59

#Rotatable Bonds: 15

Polar Surface Area: 161.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.29

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: -0.32

References

1. Dong XW, Zhang JK, Xu L, Che JX, Cheng G, Hu XB, Sheng L, Gao AH, Li J, Liu T, Hu YZ, Zhou YB..  (2019)  Covalent docking modelling-based discovery of tripeptidyl epoxyketone proteasome inhibitors composed of aliphatic-heterocycles.,  164  [PMID:30639896] [10.1016/j.ejmech.2018.12.064]

Source

Source(1):

• Scientific Literature