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

ID: ALA4526801

PubChem CID: 155544595

Max Phase: Preclinical

Molecular Formula: C20H17FN4O3

Molecular Weight: 380.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)c2n[nH]c3c2Cc2cc(F)ccc2-3)cc1OC

Standard InChI:  InChI=1S/C20H17FN4O3/c1-27-16-6-3-11(7-17(16)28-2)10-22-25-20(26)19-15-9-12-8-13(21)4-5-14(12)18(15)23-24-19/h3-8,10H,9H2,1-2H3,(H,23,24)(H,25,26)/b22-10+

Standard InChI Key:  BPVZRVFUTXOXGB-LSHDLFTRSA-N

Molfile:  

 
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    4.8850  -10.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848  -10.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5141  -11.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0079  -10.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7334  -11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8175  -11.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1568  -10.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619  -11.3153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632  -10.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2255  -11.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3947  -12.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3095  -13.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526801

   ---

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: 380.38

Molecular Weight (Monoisotopic): 380.1285

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.66

CX Basic pKa: 1.64

CX LogP: 3.17

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.46

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