ID: ALA3262766

Max Phase: Preclinical

Molecular Formula: C38H41N3O5

Molecular Weight: 619.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C38H41N3O5/c1-25(2)20-32(35(43)38(3)24-46-38)41-37(45)33(21-26-12-6-4-7-13-26)39-34(42)23-31(28-15-8-5-9-16-28)40-36(44)30-19-18-27-14-10-11-17-29(27)22-30/h4-19,22,25,31-33H,20-21,23-24H2,1-3H3,(H,39,42)(H,40,44)(H,41,45)/t31-,32+,33+,38-/m1/s1

Standard InChI Key:  ROTBJYKPNLYFIC-NDTOYMFRSA-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: 619.76

Molecular Weight (Monoisotopic): 619.3046

AlogP: 5.32

#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: 12.32

CX Basic pKa:

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.07

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