ID: ALA4870974

Max Phase: Preclinical

Molecular Formula: C39H53N2O11P

Molecular Weight: 756.83

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C39H53N2O11P/c1-6-47-53(44,48-7-2)23-21-32(29-16-12-9-13-17-29)40-34(42)33(41-37(43)46-24-28-14-10-8-11-15-28)25-45-35-27(4)31-19-18-26(3)30-20-22-38(5)50-36(49-35)39(30,31)52-51-38/h8-17,21,23,26-27,30-33,35-36H,6-7,18-20,22,24-25H2,1-5H3,(H,40,42)(H,41,43)/b23-21+/t26-,27-,30+,31+,32?,33+,35+,36-,38-,39-/m1/s1

Standard InChI Key:  QRSNFCBGLDWPJL-ZYENLXRASA-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: 756.83

Molecular Weight (Monoisotopic): 756.3387

AlogP: 7.14

#Rotatable Bonds: 15

Polar Surface Area: 149.11

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.52

CX Basic pKa:

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: 1.39

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