5-Hydroxy-3,4-diphenyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)-thieno[2,3-c]pyridazine

ID: ALA2299272

PubChem CID: 136040171

Max Phase: Preclinical

Molecular Formula: C26H16N4O2S

Molecular Weight: 448.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(-c2nnc(-c3ccccc3)o2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12

Standard InChI:  InChI=1S/C26H16N4O2S/c31-22-20-19(16-10-4-1-5-11-16)21(17-12-6-2-7-13-17)27-30-26(20)33-23(22)25-29-28-24(32-25)18-14-8-3-9-15-18/h1-15,31H

Standard InChI Key:  AAAQGLGZNDUBJF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   15.1674  -20.6752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  4 27  1  0
  7 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2299272

   ---

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: 448.51

Molecular Weight (Monoisotopic): 448.0994

AlogP: 6.45

#Rotatable Bonds: 4

Polar Surface Area: 84.93

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.98

CX Basic pKa: 0.06

CX LogP: 5.42

CX LogD: 3.87

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.71

References

1. El-Ansary AK, Kamal AM, Al-Ghorafi MA.  (2013)  Design and synthesis of some thieno[2,3-c]pyridazine derivatives of expected anticancer activity,  22  (6): [10.1007/s00044-012-0258-9]

Source

Source(1):

• Scientific Literature