ID: ALA4439907

Max Phase: Preclinical

Molecular Formula: C37H50ClN5O6

Molecular Weight: 696.29

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cc2)C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C37H50ClN5O6/c1-23(2)18-29(32(44)37(5)22-49-37)40-35(47)31(20-25-10-7-6-8-11-25)41-34(46)30(19-24(3)4)42-36(48)43-17-9-12-26(21-43)33(45)39-28-15-13-27(38)14-16-28/h6-8,10-11,13-16,23-24,26,29-31H,9,12,17-22H2,1-5H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t26?,29-,30-,31-,37+/m0/s1

Standard InChI Key:  MAILFCLKXVRQSX-PBDGZMIWSA-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: 696.29

Molecular Weight (Monoisotopic): 695.3450

AlogP: 4.73

#Rotatable Bonds: 15

Polar Surface Area: 149.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.29

CX Basic pKa:

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.20

Np Likeness Score: -0.63

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