{(4-[5-(5-methylthiophen-2-yl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-phenyl)sulfonyl}N'-p-tolylurea

ID: ALA3338705

PubChem CID: 118715481

Max Phase: Preclinical

Molecular Formula: C26H24N4O3S3

Molecular Weight: 536.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccc(C)s3)cc2)cc1

Standard InChI:  InChI=1S/C26H24N4O3S3/c1-17-5-8-19(9-6-17)27-26(31)29-36(32,33)21-12-10-20(11-13-21)30-23(25-14-7-18(2)35-25)16-22(28-30)24-4-3-15-34-24/h3-15,23H,16H2,1-2H3,(H2,27,29,31)

Standard InChI Key:  KPHFWRFVPLFQJP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   33.1583  -16.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7402  -16.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 32 33  1  0
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 25 31  1  0
 18 21  1  0
 12 15  1  0
  1 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3338705

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 536.70

Molecular Weight (Monoisotopic): 536.1011

AlogP: 6.29

#Rotatable Bonds: 6

Polar Surface Area: 90.87

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.67

CX Basic pKa: 2.71

CX LogP: 6.62

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -2.10

References

1. Kharbanda C, Alam MS, Hamid H, Javed K, Shafi S, Ali Y, Alam P, Pasha MA, Dhulap A, Bano S, Nazreen S, Haider S..  (2014)  Novel benzenesulfonylureas containing thiophenylpyrazoline moiety as potential antidiabetic and anticancer agents.,  24  (22): [PMID:25442322] [10.1016/j.bmcl.2014.09.044]

Source

Source(1):

• Scientific Literature