ID: ALA3291290

Max Phase: Preclinical

Molecular Formula: C34H47N3O7

Molecular Weight: 609.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C34H47N3O7/c1-24(2)17-29(32(40)34(4)23-44-34)37-33(41)30(36-25(3)38)18-31(39)35-16-15-28(21-42-19-26-11-7-5-8-12-26)22-43-20-27-13-9-6-10-14-27/h5-14,24,28-30H,15-23H2,1-4H3,(H,35,39)(H,36,38)(H,37,41)/t29-,30-,34+/m0/s1

Standard InChI Key:  BTPGAJNFYOISJR-DTKZEWQESA-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: 609.76

Molecular Weight (Monoisotopic): 609.3414

AlogP: 3.33

#Rotatable Bonds: 20

Polar Surface Area: 135.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: 0.17

References

1. Kawamura S, Unno Y, Asai A, Arisawa M, Shuto S..  (2014)  Development of a new class of proteasome inhibitors with an epoxyketone warhead: Rational hybridization of non-peptidic belactosin derivatives and peptide epoxyketones.,  22  (12): [PMID:24814885] [10.1016/j.bmc.2014.04.032]

Source

Source(1):

• Scientific Literature