ID: ALA4857754

Max Phase: Preclinical

Molecular Formula: C47H66N3O12P

Molecular Weight: 896.03

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C47H66N3O12P/c1-8-56-63(54,57-9-2)25-23-38(34-18-14-11-15-19-34)48-41(51)39(26-30(3)4)49-42(52)40-27-35(28-50(40)45(53)55-29-33-16-12-10-13-17-33)58-43-32(6)37-21-20-31(5)36-22-24-46(7)60-44(59-43)47(36,37)62-61-46/h10-19,23,25,30-32,35-40,43-44H,8-9,20-22,24,26-29H2,1-7H3,(H,48,51)(H,49,52)/b25-23+/t31-,32-,35-,36+,37+,38?,39+,40+,43+,44-,46-,47-/m1/s1

Standard InChI Key:  SOIXVDMTFRVKPR-CQKDAFNJSA-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: 896.03

Molecular Weight (Monoisotopic): 895.4384

AlogP: 8.16

#Rotatable Bonds: 17

Polar Surface Area: 169.42

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.14

CX Basic pKa:

CX LogP: 7.34

CX LogD: 7.34

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.12

Np Likeness Score: 1.15

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