ID: ALA4860649

Max Phase: Preclinical

Molecular Formula: C36H46N2O10

Molecular Weight: 666.77

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)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/C36H46N2O10/c1-22-15-16-27-23(2)32(45-33-36(27)26(22)17-18-35(3,46-33)47-48-36)43-21-29(38-34(41)44-20-25-13-9-6-10-14-25)30(39)37-28(31(40)42-4)19-24-11-7-5-8-12-24/h5-14,22-23,26-29,32-33H,15-21H2,1-4H3,(H,37,39)(H,38,41)/t22-,23-,26+,27+,28+,29+,32+,33-,35-,36-/m1/s1

Standard InChI Key:  RYXJODGSYYDLMF-RETQVLPCSA-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: 666.77

Molecular Weight (Monoisotopic): 666.3152

AlogP: 4.41

#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: 11.84

CX Basic pKa:

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.26

Np Likeness Score: 1.50

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