3-(4-chlorophenyl)-N-(6-methylbenzo[d]thiazol-2-yl)-1-phenyl-1H-pyrazole-4-carboxamide

ID: ALA4476739

PubChem CID: 155538686

Max Phase: Preclinical

Molecular Formula: C24H17ClN4OS

Molecular Weight: 444.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1

Standard InChI:  InChI=1S/C24H17ClN4OS/c1-15-7-12-20-21(13-15)31-24(26-20)27-23(30)19-14-29(18-5-3-2-4-6-18)28-22(19)16-8-10-17(25)11-9-16/h2-14H,1H3,(H,26,27,30)

Standard InChI Key:  HAXZZJQOXVLTTC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.8992   -7.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2314   -8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5176   -9.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300  -10.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0647   -6.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -5.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8710   -4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3980   -4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -5.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -6.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -4.9783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1078   -5.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
 22 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476739

   ---

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: 444.95

Molecular Weight (Monoisotopic): 444.0812

AlogP: 6.36

#Rotatable Bonds: 4

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.32

CX Basic pKa: 0.70

CX LogP: 7.13

CX LogD: 7.13

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -2.53

References

1. Reddy VG, Reddy TS, Jadala C, Reddy MS, Sultana F, Akunuri R, Bhargava SK, Wlodkowic D, Srihari P, Kamal A..  (2019)  Pyrazolo-benzothiazole hybrids: Synthesis, anticancer properties and evaluation of antiangiogenic activity using in vitro VEGFR-2 kinase and in vivo transgenic zebrafish model.,  182  [PMID:31445229] [10.1016/j.ejmech.2019.111609]

Source

Source(1):

• Scientific Literature