ID: ALA4285979

Max Phase: Preclinical

Molecular Formula: C21H34N2O6

Molecular Weight: 410.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H34N2O6/c1-8-10-28-21(27)16(12(5)6)23-18(24)15(11(3)4)22-19(25)17-14(13(7)9-2)20(26)29-17/h8,11-17H,1,9-10H2,2-7H3,(H,22,25)(H,23,24)/t13-,14-,15-,16-,17+/m0/s1

Standard InChI Key:  HCQRRPYERGCDMA-QUSNUVHPSA-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: 410.51

Molecular Weight (Monoisotopic): 410.2417

AlogP: 1.58

#Rotatable Bonds: 11

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: 12.06

CX Basic pKa:

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: 0.26

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