ID: ALA5198450

PubChem CID: 168285668

Max Phase: Preclinical

Molecular Formula: C20H26N2O4S

Molecular Weight: 390.51

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(/N=C/c3cccs3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Standard InChI:  InChI=1S/C20H26N2O4S/c1-12-6-7-16-13(2)17(23)22(21-11-14-5-4-10-27-14)18-20(16)15(12)8-9-19(3,24-18)25-26-20/h4-5,10-13,15-16,18H,6-9H2,1-3H3/b21-11+/t12-,13-,15+,16+,18-,19-,20-/m1/s1

Standard InChI Key:  QSHIMAUHGOXBSC-GEBNUDIDSA-N

Molfile:  

 
     RDKit          2D

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   -0.7766   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6620   -0.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7968    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -0.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 29  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198450

   ---

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: 390.51

Molecular Weight (Monoisotopic): 390.1613

AlogP: 3.78

#Rotatable Bonds: 2

Polar Surface Area: 60.36

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: 1.17

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