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Compounds
ALA4093377

N-(6-chloropyridin-3-yl)-6-(trifluoromethyl)-1H-indazol-3-amine

ID: ALA4093377

Chembl Id: CHEMBL4093377

PubChem CID: 9883254

Max Phase: Preclinical

Molecular Formula: C13H8ClF3N4

Molecular Weight: 312.68

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1

Standard InChI: InChI=1S/C13H8ClF3N4/c14-11-4-2-8(6-18-11)19-12-9-3-1-7(13(15,16)17)5-10(9)20-21-12/h1-6H,(H2,19,20,21)

Standard InChI Key: GNYBHKXPQGYGCV-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4093377
N-(6-chloropyridin-3-yl)-6-(trifluoromethyl)-1H-indazol-3-amine

Associated Targets(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1847 Activities)

Discover Target: TRPA1

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

KCNQ2 Tclin Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (372 Activities)

Discover Target: KCNQ2

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

KCNQ1 Tclin Voltage-gated potassium channel subunit Kv7.1 (147 Activities)

Discover Target: KCNQ1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

PAPSS2 Tbio Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (4 Activities)

Discover Target: PAPSS2

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

Associated Targets(non-human)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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: Small molecule	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: 312.68	Molecular Weight (Monoisotopic): 312.0390	AlogP: 4.37	#Rotatable Bonds: 2
Polar Surface Area: 53.60	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.72	CX LogP: 3.82	CX LogD: 3.82
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.69	Np Likeness Score: -1.97

References

1. Pryde DC, Marron BE, West CW, Reister S, Amato G, Yoger K, Antonio B, Padilla K, Cox PJ, Turner J, Warmus JS, Swain NA, Omoto K, Mahoney JH, Gerlach AC.. (2017) Discovery of a Series of Indazole TRPA1 Antagonists., 8 (6): [PMID:28626530] [10.1021/acsmedchemlett.7b00140]

Source

Source(1):

Scientific Literature