ID: ALA4863049

Max Phase: Preclinical

Molecular Formula: C33H48N2O10

Molecular Weight: 632.75

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C33H48N2O10/c1-19(2)16-25(28(37)39-6)34-27(36)26(35-31(38)41-17-22-10-8-7-9-11-22)18-40-29-21(4)24-13-12-20(3)23-14-15-32(5)43-30(42-29)33(23,24)45-44-32/h7-11,19-21,23-26,29-30H,12-18H2,1-6H3,(H,34,36)(H,35,38)/t20-,21-,23+,24+,25+,26+,29+,30-,32-,33-/m1/s1

Standard InChI Key:  CUSMYLBOAFCUKL-ZRTKIQMGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 632.75

Molecular Weight (Monoisotopic): 632.3309

AlogP: 4.21

#Rotatable Bonds: 11

Polar Surface Area: 139.88

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: 1.61

References

1. Aratikatla EK, Kalamuddin M, Rana KC, Datta G, Asad M, Sundararaman S, Malhotra P, Mohmmed A, Bhattacharya AK..  (2021)  Combating multi-drug resistant malaria parasite by inhibiting falcipain-2 and heme-polymerization: Artemisinin-peptidyl vinyl phosphonate hybrid molecules as new antimalarials.,  220  [PMID:33901900] [10.1016/j.ejmech.2021.113454]

Source

Source(1):

• Scientific Literature