ID: ALA3262765

Max Phase: Preclinical

Molecular Formula: C35H38F3N3O5

Molecular Weight: 637.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C35H38F3N3O5/c1-22(2)18-28(31(43)34(3)21-46-34)41-33(45)29(19-23-10-6-4-7-11-23)39-30(42)20-27(24-12-8-5-9-13-24)40-32(44)25-14-16-26(17-15-25)35(36,37)38/h4-17,22,27-29H,18-21H2,1-3H3,(H,39,42)(H,40,44)(H,41,45)/t27-,28+,29+,34-/m1/s1

Standard InChI Key:  WMIQZSQGFJUCSD-GXIQWAOMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 637.70

Molecular Weight (Monoisotopic): 637.2764

AlogP: 5.18

#Rotatable Bonds: 14

Polar Surface Area: 116.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -0.25

References

1. Zhang J, Cao J, Xu L, Zhou Y, Liu T, Li J, Hu Y..  (2014)  Design, synthesis and biological evaluation of novel tripeptidyl epoxyketone derivatives constructed from β-amino acid as proteasome inhibitors.,  22  (11): [PMID:24767818] [10.1016/j.bmc.2014.04.011]

Source

Source(1):

• Scientific Literature