ID: ALA4545717

Max Phase: Preclinical

Molecular Formula: C34H47N7O6

Molecular Weight: 649.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cnccn2)CC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C34H47N7O6/c1-22(2)17-25(29(42)34(5)21-47-34)37-30(43)26(18-23(3)4)38-31(44)27(19-24-9-7-6-8-10-24)39-33(46)41-15-13-40(14-16-41)32(45)28-20-35-11-12-36-28/h6-12,20,22-23,25-27H,13-19,21H2,1-5H3,(H,37,43)(H,38,44)(H,39,46)/t25-,26-,27-,34+/m0/s1

Standard InChI Key:  KUZYAHHJTNWWOK-CBUCOWSNSA-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: 649.79

Molecular Weight (Monoisotopic): 649.3588

AlogP: 1.98

#Rotatable Bonds: 14

Polar Surface Area: 166.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.28

CX Basic pKa: 0.29

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.26

Np Likeness Score: -0.46

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