ID: ALA3291291

Max Phase: Preclinical

Molecular Formula: C26H39N3O6

Molecular Weight: 489.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

Standard InChI:  InChI=1S/C26H39N3O6/c1-18(2)14-21(24(32)26(4)17-35-26)29-25(33)22(28-19(3)30)15-23(31)27-12-8-9-13-34-16-20-10-6-5-7-11-20/h5-7,10-11,18,21-22H,8-9,12-17H2,1-4H3,(H,27,31)(H,28,30)(H,29,33)/t21-,22-,26+/m0/s1

Standard InChI Key:  DSIWYEJDEYCUAK-AOJNWGRGSA-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: 489.61

Molecular Weight (Monoisotopic): 489.2839

AlogP: 1.88

#Rotatable Bonds: 16

Polar Surface Area: 126.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa:

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 0.05

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