4-methyl-5-(1H-pyrazol-3-yl)-2-p-tolylthiazole

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2nc(C)c(-c3cc[nH]n3)s2)cc1

Standard InChI: InChI=1S/C14H13N3S/c1-9-3-5-11(6-4-9)14-16-10(2)13(18-14)12-7-8-15-17-12/h3-8H,1-2H3,(H,15,17)

Standard InChI Key: OWUYIJUAGSAJFL-UHFFFAOYSA-N

Molfile:

 
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   24.1674  -19.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9801  -19.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7203  -18.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA4756395
4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole

Associated Targets(Human)

COMT Tclin Catechol O-methyltransferase (404 Activities)

Discover Target: COMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 255.35	Molecular Weight (Monoisotopic): 255.0830	AlogP: 3.82	#Rotatable Bonds: 2
Polar Surface Area: 41.57	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.94	CX Basic pKa: 2.00	CX LogP: 3.64	CX LogD: 3.64
Aromatic Rings: 3	Heavy Atoms: 18	QED Weighted: 0.76	Np Likeness Score: -1.99

References

1. Lerner C,Jakob-Roetne R,Buettelmann B,Ehler A,Rudolph M,Rodríguez Sarmiento RM. (2016) Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket., 59 (22): [PMID:27685665] [10.1021/acs.jmedchem.6b00927]
2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484]

Source

Source(2):