ID: ALA5204948

PubChem CID: 168295822

Max Phase: Preclinical

Molecular Formula: C28H30N2O4

Molecular Weight: 458.56

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N=C3c4ccccc4-c4ccccc43)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Standard InChI:  InChI=1S/C28H30N2O4/c1-16-12-13-23-17(2)25(31)30(26-28(23)22(16)14-15-27(3,32-26)33-34-28)29-24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24/h4-11,16-17,22-23,26H,12-15H2,1-3H3/t16-,17-,22+,23+,26-,27-,28-/m1/s1

Standard InChI Key:  IIFMUTGHKSFJCV-ISMHVECZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204948

   ---

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: 458.56

Molecular Weight (Monoisotopic): 458.2206

AlogP: 5.11

#Rotatable Bonds: 1

Polar Surface Area: 60.36

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.13

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: 1.44

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