ID: ALA5191986

PubChem CID: 168287891

Max Phase: Preclinical

Molecular Formula: C21H32N2O4

Molecular Weight: 376.50

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N=C3CCCCC3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Standard InChI:  InChI=1S/C21H32N2O4/c1-13-9-10-17-14(2)18(24)23(22-15-7-5-4-6-8-15)19-21(17)16(13)11-12-20(3,25-19)26-27-21/h13-14,16-17,19H,4-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-/m1/s1

Standard InChI Key:  MUOHEFZPFVEKIU-ZYWYLMGOSA-N

Molfile:  

 
     RDKit          2D

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    0.3701    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0716   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5191986

   ---

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: 376.50

Molecular Weight (Monoisotopic): 376.2362

AlogP: 4.00

#Rotatable Bonds: 1

Polar Surface Area: 60.36

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.24

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: 1.87

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