ID: ALA4455910

Max Phase: Preclinical

Molecular Formula: C36H49ClN6O6

Molecular Weight: 697.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)N1CCN(C(=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/C36H49ClN6O6/c1-23(2)19-28(31(44)36(5)22-49-36)39-33(46)30(21-25-9-7-6-8-10-25)40-32(45)29(20-24(3)4)41-35(48)43-17-15-42(16-18-43)34(47)38-27-13-11-26(37)12-14-27/h6-14,23-24,28-30H,15-22H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t28-,29-,30-,36+/m0/s1

Standard InChI Key:  MKGNEAHNDHHZJN-VUXROXARSA-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: 697.28

Molecular Weight (Monoisotopic): 696.3402

AlogP: 4.23

#Rotatable Bonds: 14

Polar Surface Area: 152.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.26

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: -0.43

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