ID: ALA4870203

Max Phase: Preclinical

Molecular Formula: C35H50N2O10

Molecular Weight: 658.79

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C35H50N2O10/c1-20(2)16-27(30(39)41-6)36-29(38)28-17-24(18-37(28)33(40)42-19-23-10-8-7-9-11-23)43-31-22(4)26-13-12-21(3)25-14-15-34(5)45-32(44-31)35(25,26)47-46-34/h7-11,20-22,24-28,31-32H,12-19H2,1-6H3,(H,36,38)/t21-,22-,24-,25+,26+,27+,28+,31+,32-,34-,35-/m1/s1

Standard InChI Key:  AEABAQFUEQKRPG-KNRWOZJTSA-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: 658.79

Molecular Weight (Monoisotopic): 658.3465

AlogP: 4.69

#Rotatable Bonds: 9

Polar Surface Area: 131.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.99

CX Basic pKa:

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.29

Np Likeness Score: 1.48

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