ID: ALA4528925

Max Phase: Preclinical

Molecular Formula: C35H49N7O6

Molecular Weight: 663.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)C1CCN(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C35H49N7O6/c1-22(2)17-26(30(43)35(5)21-48-35)38-33(46)28(19-24-9-7-6-8-10-24)40-32(45)27(18-23(3)4)39-31(44)25-11-15-42(16-12-25)34(47)41-29-20-36-13-14-37-29/h6-10,13-14,20,22-23,25-28H,11-12,15-19,21H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)(H,37,41,47)/t26-,27-,28-,35+/m0/s1

Standard InChI Key:  OCMMDGKOQISZKP-UGDHZGHBSA-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: 663.82

Molecular Weight (Monoisotopic): 663.3744

AlogP: 2.87

#Rotatable Bonds: 15

Polar Surface Area: 175.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.99

CX Basic pKa: 1.01

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.21

Np Likeness Score: -0.52

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