ID: ALA5205464

PubChem CID: 168295610

Max Phase: Preclinical

Molecular Formula: C22H27N3O6

Molecular Weight: 429.47

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(/N=C/c3cccc([N+](=O)[O-])c3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Standard InChI:  InChI=1S/C22H27N3O6/c1-13-7-8-18-14(2)19(26)24(23-12-15-5-4-6-16(11-15)25(27)28)20-22(18)17(13)9-10-21(3,29-20)30-31-22/h4-6,11-14,17-18,20H,7-10H2,1-3H3/b23-12+/t13-,14-,17+,18+,20-,21-,22-/m1/s1

Standard InChI Key:  BLHIPXMMFKCBSY-QDKFLVBYSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5205464

   ---

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: 429.47

Molecular Weight (Monoisotopic): 429.1900

AlogP: 3.62

#Rotatable Bonds: 3

Polar Surface Area: 103.50

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.81

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 0.97

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