ID: ALA4531582

Max Phase: Preclinical

Molecular Formula: C37H51ClN6O6

Molecular Weight: 711.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2)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/C37H51ClN6O6/c1-23(2)19-29(32(45)37(5)22-50-37)41-34(47)31(21-25-9-7-6-8-10-25)42-33(46)30(20-24(3)4)43-36(49)44-17-15-28(16-18-44)40-35(48)39-27-13-11-26(38)12-14-27/h6-14,23-24,28-31H,15-22H2,1-5H3,(H,41,47)(H,42,46)(H,43,49)(H2,39,40,48)/t29-,30-,31-,37+/m0/s1

Standard InChI Key:  LVHLMASEYRCPAP-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: 711.30

Molecular Weight (Monoisotopic): 710.3559

AlogP: 4.67

#Rotatable Bonds: 15

Polar Surface Area: 161.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.34

CX Basic pKa:

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -0.61

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