ID: ALA4293877

Max Phase: Preclinical

Molecular Formula: C25H36N2O6

Molecular Weight: 460.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H36N2O6/c1-7-16(6)18-21(33-24(18)30)23(29)26-19(14(2)3)22(28)27-20(15(4)5)25(31)32-13-17-11-9-8-10-12-17/h8-12,14-16,18-21H,7,13H2,1-6H3,(H,26,29)(H,27,28)/t16-,18-,19-,20-,21+/m0/s1

Standard InChI Key:  YREKTTIVMIRGOJ-RKFFNLMFSA-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: 460.57

Molecular Weight (Monoisotopic): 460.2573

AlogP: 2.60

#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: 11.99

CX Basic pKa:

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: 0.15

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