ID: ALA4858403

Max Phase: Preclinical

Molecular Formula: C27H37NO9

Molecular Weight: 519.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=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/C27H37NO9/c1-16-10-11-20-17(2)23(34-24-27(20)19(16)12-13-26(3,35-24)36-37-27)32-15-21(22(29)31-4)28-25(30)33-14-18-8-6-5-7-9-18/h5-9,16-17,19-21,23-24H,10-15H2,1-4H3,(H,28,30)/t16-,17-,19+,20+,21+,23+,24-,26-,27-/m1/s1

Standard InChI Key:  CWTRCSCVUVRNEL-BFPNUDOGSA-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: 519.59

Molecular Weight (Monoisotopic): 519.2468

AlogP: 3.68

#Rotatable Bonds: 7

Polar Surface Area: 110.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.02

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: 1.90

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