ethyl 4-(7-hydroxy-2-methyl-3-(4-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyrimidin-5-yl)-4-methylpiperidine-1-carboxylate

Names and Identifiers

Canonical SMILES: CCOC(=O)N1CCC(C)(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1

Standard InChI: InChI=1S/C23H25F3N4O3/c1-4-33-21(32)29-11-9-22(3,10-12-29)17-13-18(31)30-20(27-17)19(14(2)28-30)15-5-7-16(8-6-15)23(24,25)26/h5-8,13,31H,4,9-12H2,1-3H3

Standard InChI Key: RPHKHMIFCAQGTB-UHFFFAOYSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4532004
---

Associated Targets(Human)

AGS (1999 Activities)

Explore this target

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

MKN-45 (2102 Activities)

Explore this target

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

Associated Targets(non-human)

Trpc4 Short transient receptor potential channel 4 (1615 Activities)

Discover Target: Trpc4

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: 462.47	Molecular Weight (Monoisotopic): 462.1879	AlogP: 4.94	#Rotatable Bonds: 3
Polar Surface Area: 79.96	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.82	CX Basic pKa: 1.62	CX LogP: 4.47	CX LogD: 4.34
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.60	Np Likeness Score: -1.18

References

1. Sharma S, Hopkins CR.. (2019) Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases., 62 (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954]

Source

Source(1):

Scientific Literature