ID: ALA5208910

PubChem CID: 168295009

Max Phase: Preclinical

Molecular Formula: C20H30N2O4

Molecular Weight: 362.47

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N=C3CCCC3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Standard InChI:  InChI=1S/C20H30N2O4/c1-12-8-9-16-13(2)17(23)22(21-14-6-4-5-7-14)18-20(16)15(12)10-11-19(3,24-18)25-26-20/h12-13,15-16,18H,4-11H2,1-3H3/t12-,13-,15+,16+,18-,19-,20-/m1/s1

Standard InChI Key:  SGFXDOVBSCZWIG-QGKRQCMOSA-N

Molfile:  

 
     RDKit          2D

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    0.3045   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0097    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7239   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5208910

   ---

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: 362.47

Molecular Weight (Monoisotopic): 362.2206

AlogP: 3.61

#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: 1.20

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: 1.96

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