ID: ALA4290778

Max Phase: Preclinical

Molecular Formula: C30H38N2O7

Molecular Weight: 538.64

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](COCc1ccccc1)C(=O)OCc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C30H38N2O7/c1-5-20(4)24-26(39-30(24)36)28(34)32-25(19(2)3)27(33)31-23(18-37-16-21-12-8-6-9-13-21)29(35)38-17-22-14-10-7-11-15-22/h6-15,19-20,23-26H,5,16-18H2,1-4H3,(H,31,33)(H,32,34)/t20-,23-,24-,25-,26+/m0/s1

Standard InChI Key:  PGTDWVFHKGDQFC-KLSDWBHSSA-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: 538.64

Molecular Weight (Monoisotopic): 538.2679

AlogP: 3.16

#Rotatable Bonds: 14

Polar Surface Area: 120.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.77

CX Basic pKa:

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: 0.08

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