(E)-6-fluoro-N'-(3,4,5-trimethoxybenzylidene)-1,4-dihydroindeno[1,2-c]pyrazole-3-carbohydrazide

ID: ALA4558448

PubChem CID: 155557450

Max Phase: Preclinical

Molecular Formula: C21H19FN4O4

Molecular Weight: 410.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/NC(=O)c2n[nH]c3c2Cc2cc(F)ccc2-3)cc(OC)c1OC

Standard InChI:  InChI=1S/C21H19FN4O4/c1-28-16-6-11(7-17(29-2)20(16)30-3)10-23-26-21(27)19-15-9-12-8-13(22)4-5-14(12)18(15)24-25-19/h4-8,10H,9H2,1-3H3,(H,24,25)(H,26,27)/b23-10+

Standard InChI Key:  JMTYEIPOWYIGDY-AUEPDCJTSA-N

Molfile:  

 
     RDKit          2D

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   29.7516   -4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0427   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5341   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0195   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8063   -3.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3806   -4.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2138   -3.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8744   -4.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6841   -4.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0233   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6284   -4.6581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.4298   -4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0921   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2612   -5.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1760   -6.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7654   -6.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0184   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 29  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4558448

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.41

Molecular Weight (Monoisotopic): 410.1390

AlogP: 2.91

#Rotatable Bonds: 6

Polar Surface Area: 97.83

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.46

CX Basic pKa: 1.51

CX LogP: 3.01

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.27

References

1. Shareef MA, Sirisha K, Khan I, Sayeed IB, Jadav SS, Ramu G, Kumar CG, Kamal A, Babu BN..  (2019)  Design, synthesis, and antimicrobial evaluation of 1,4-dihydroindeno[1,2-c]pyrazole tethered carbohydrazide hybrids: exploring their in silico ADMET, ergosterol inhibition and ROS inducing potential.,  10  (5): [PMID:31191871] [10.1039/C9MD00155G]

Source

Source(1):

• Scientific Literature