ID: ALA4286154

Max Phase: Preclinical

Molecular Formula: C24H34N2O6

Molecular Weight: 446.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C24H34N2O6/c1-13(2)17-20(32-23(17)29)22(28)25-18(14(3)4)21(27)26-19(15(5)6)24(30)31-12-16-10-8-7-9-11-16/h7-11,13-15,17-20H,12H2,1-6H3,(H,25,28)(H,26,27)/t17-,18-,19-,20+/m0/s1

Standard InChI Key:  NEQHFOKLQNEKPO-LWYYNNOASA-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: 446.54

Molecular Weight (Monoisotopic): 446.2417

AlogP: 2.21

#Rotatable Bonds: 10

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.96

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: 0.14

References

1. Niroula D, Hallada LP, Le Chapelain C, Ganegamage SK, Dotson D, Rogelj S, Groll M, Tello-Aburto R..  (2018)  Design, synthesis, and evaluation of cystargolide-based β-lactones as potent proteasome inhibitors.,  157  [PMID:30165344] [10.1016/j.ejmech.2018.08.052]

Source

Source(1):

• Scientific Literature