1-(3-(3-(3-chloro-4-hydroxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-phenylthiourea

ID: ALA4859945

PubChem CID: 164617134

Max Phase: Preclinical

Molecular Formula: C27H20ClN5OS

Molecular Weight: 498.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2nn(-c3cccc(NC(=S)Nc4ccccc4)c3)cc2-c2ccncc2)cc1Cl

Standard InChI:  InChI=1S/C27H20ClN5OS/c28-24-15-19(9-10-25(24)34)26-23(18-11-13-29-14-12-18)17-33(32-26)22-8-4-7-21(16-22)31-27(35)30-20-5-2-1-3-6-20/h1-17,34H,(H2,30,31,35)

Standard InChI Key:  XWHOWGZBAYNHCR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859945

   ---

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: 498.01

Molecular Weight (Monoisotopic): 497.1077

AlogP: 6.77

#Rotatable Bonds: 5

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.40

CX Basic pKa: 4.25

CX LogP: 6.86

CX LogD: 6.56

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.57

References

1. Ullah S, El-Gamal MI, El-Gamal R, Pelletier J, Sévigny J, Shehata MK, Anbar HS, Iqbal J..  (2021)  Synthesis, biological evaluation, and docking studies of novel pyrrolo[2,3-b]pyridine derivatives as both ectonucleotide pyrophosphatase/phosphodiesterase inhibitors and antiproliferative agents.,  217  [PMID:33744686] [10.1016/j.ejmech.2021.113339]

2. Ahmad, Haseen and 7 more authors.  2020-12-15  Synthesis of biphenyl oxazole derivatives via Suzuki coupling and biological evaluations as nucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors.  [PMID:32883636]

Source

Source(1):

• Scientific Literature