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Compounds
ALA1801188

(R)-7-(3-fluoropyrrolidin-1-yl)-3,4-dimethyl-2-(4-(2,2,2-trifluoroethoxy)phenyl)-2H-pyrazolo[4,3-d]pyridazine

ID: ALA1801188

Chembl Id: CHEMBL1801188

PubChem CID: 56662936

Max Phase: Preclinical

Molecular Formula: C19H19F4N5O

Molecular Weight: 409.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nnc(N2CC[C@@H](F)C2)c2nn(-c3ccc(OCC(F)(F)F)cc3)c(C)c12

Standard InChI: InChI=1S/C19H19F4N5O/c1-11-16-12(2)28(14-3-5-15(6-4-14)29-10-19(21,22)23)26-17(16)18(25-24-11)27-8-7-13(20)9-27/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1

Standard InChI Key: CDPXETVZRHNLTM-CYBMUJFWSA-N

Alternative Forms

Parent:

ALA1801188
7-[(3R)-3-fluoropyrrolidin-1-yl]-3,4-dimethyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyridazine

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CACNA2D1 Tclin Voltage-gated calcium channel alpha2/delta subunit 1 (266 Activities)

Discover Target: CACNA2D1

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

CACNA2D2 Tclin Voltage-gated calcium channel alpha2/delta subunit 2 (37 Activities)

Discover Target: CACNA2D2

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: 409.39	Molecular Weight (Monoisotopic): 409.1526	AlogP: 3.92	#Rotatable Bonds: 4
Polar Surface Area: 56.07	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 1.69	CX LogP: 3.22	CX LogD: 3.22
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.61	Np Likeness Score: -1.89

References

1. Myatt JW, Healy MP, Bravi GS, Billinton A, Johnson CN, Matthews KL, Jandu KS, Meng W, Hersey A, Livermore DG, Douault CB, Witherington J, Bit RA, Rowedder JE, Brown JD, Clayton NM.. (2010) Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain., 20 (15): [PMID:20566291] [10.1016/j.bmcl.2010.05.026]

Source

Source(1):

Scientific Literature