ID: ALA4864385

Max Phase: Preclinical

Molecular Formula: C41H55N2O11P

Molecular Weight: 782.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOP(=O)(/C=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)c1ccccc1)OCC

Standard InChI:  InChI=1S/C41H55N2O11P/c1-6-48-55(46,49-7-2)23-21-34(30-16-12-9-13-17-30)42-36(44)35-24-31(25-43(35)39(45)47-26-29-14-10-8-11-15-29)50-37-28(4)33-19-18-27(3)32-20-22-40(5)52-38(51-37)41(32,33)54-53-40/h8-17,21,23,27-28,31-35,37-38H,6-7,18-20,22,24-26H2,1-5H3,(H,42,44)/b23-21+/t27-,28-,31-,32+,33+,34?,35+,37+,38-,40-,41-/m1/s1

Standard InChI Key:  BGYPRGCIFNUKKP-DFXQHAEPSA-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: 782.87

Molecular Weight (Monoisotopic): 782.3543

AlogP: 7.63

#Rotatable Bonds: 13

Polar Surface Area: 140.32

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.72

CX Basic pKa:

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.16

Np Likeness Score: 1.30

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