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Compounds
ALA3674077

US9096596, 58

ID: ALA3674077

Chembl Id: CHEMBL3674077

PubChem CID: 86282366

Max Phase: Preclinical

Molecular Formula: C20H17ClF3N5O

Molecular Weight: 435.84

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2

Standard InChI: InChI=1S/C20H17ClF3N5O/c1-10-8-13-16(26-11(2)27-18(13)15-6-7-25-28-15)9-29(10)19(30)12-4-3-5-14(17(12)21)20(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,28)/t10-/m1/s1

Standard InChI Key: IKDSIXDWHJJKMA-SNVBAGLBSA-N

Alternative Forms

Parent:

ALA3674077
[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

Associated Targets(Human)

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

Discover Target: P2RX7

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

P2rx7 P2X purinoceptor 7 (1132 Activities)

Discover Target: P2rx7

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

Rattus norvegicus (775804 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: 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: 435.84	Molecular Weight (Monoisotopic): 435.1074	AlogP: 4.43	#Rotatable Bonds: 2
Polar Surface Area: 74.77	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.06	CX Basic pKa: 2.27	CX LogP: 3.80	CX LogD: 3.79
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.65	Np Likeness Score: -1.35

References

1. (2015) P2X7 modulators,
2. Rech JC, Bhattacharya A, Letavic MA, Savall BM.. (2016) The evolution of P2X7 antagonists with a focus on CNS indications., 26 (16): [PMID:27426304] [10.1016/j.bmcl.2016.06.048]

Source

Source(2):