3-(4-chlorophenyl)-1-(6-methylbenzo[d]thiazol-2-yl)indeno[1,2-c]pyrazol-4(1H)-one

ID: ALA4529604

PubChem CID: 139237475

Max Phase: Preclinical

Molecular Formula: C24H14ClN3OS

Molecular Weight: 427.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(-n3nc(-c4ccc(Cl)cc4)c4c3-c3ccccc3C4=O)sc2c1

Standard InChI:  InChI=1S/C24H14ClN3OS/c1-13-6-11-18-19(12-13)30-24(26-18)28-22-16-4-2-3-5-17(16)23(29)20(22)21(27-28)14-7-9-15(25)10-8-14/h2-12H,1H3

Standard InChI Key:  WRUNBCVDVHTHLE-UHFFFAOYSA-N

Molfile:  

 
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   21.7683   -5.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3537   -6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3197   -6.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -8.2266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4529604

   ---

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: 427.92

Molecular Weight (Monoisotopic): 427.0546

AlogP: 6.32

#Rotatable Bonds: 2

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.09

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -1.41

References

1. Khan I, Shareef MA, Kumar CG..  (2019)  An overview on the synthetic and medicinal perspectives of indenopyrazoles.,  178  [PMID:31167153] [10.1016/j.ejmech.2019.05.070]

Source

Source(1):

• Scientific Literature