ID: ALA5196562

PubChem CID: 168286775

Max Phase: Preclinical

Molecular Formula: C23H30N2O5

Molecular Weight: 414.50

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/N2C(=O)[C@H](C)[C@@H]3CC[C@@H](C)[C@@H]4CC[C@@]5(C)OO[C@]43[C@H]2O5)cc1

Standard InChI:  InChI=1S/C23H30N2O5/c1-14-5-10-19-15(2)20(26)25(24-13-16-6-8-17(27-4)9-7-16)21-23(19)18(14)11-12-22(3,28-21)29-30-23/h6-9,13-15,18-19,21H,5,10-12H2,1-4H3/b24-13+/t14-,15-,18+,19+,21-,22-,23-/m1/s1

Standard InChI Key:  JKQOBGQTGACJET-RZIPMTKBSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5196562

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.50

Molecular Weight (Monoisotopic): 414.2155

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 69.59

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.46

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: 1.45

References

1. Karnatak M, Hassam M, Singh AS, Yadav DK, Singh C, Puri SK, Verma VP..  (2022)  Novel hydrazone derivatives of N-amino-11-azaartemisinin with high order of antimalarial activity against multidrug-resistant Plasmodium yoelii nigeriensis in Swiss mice via intramuscular route.,  58  [PMID:34974111] [10.1016/j.bmcl.2021.128522]

Source

Source(1):

• Scientific Literature