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2-(1-(4-morpholinopyrimidin-2-yl)-1H-pyrazol-3-yl)phenol

ID: ALA4078178

Chembl Id: CHEMBL4078178

PubChem CID: 137652160

Max Phase: Preclinical

Molecular Formula: C17H17N5O2

Molecular Weight: 323.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Oc1ccccc1-c1ccn(-c2nccc(N3CCOCC3)n2)n1

Standard InChI: InChI=1S/C17H17N5O2/c23-15-4-2-1-3-13(15)14-6-8-22(20-14)17-18-7-5-16(19-17)21-9-11-24-12-10-21/h1-8,23H,9-12H2

Standard InChI Key: XQQJRYOXJXLODV-UHFFFAOYSA-N

KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)

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

KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)

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

KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)

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

KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)

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

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

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

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

Molecular Weight: 323.36	Molecular Weight (Monoisotopic): 323.1382	AlogP: 1.87	#Rotatable Bonds: 3
Polar Surface Area: 76.30	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.06	CX Basic pKa: 1.79	CX LogP: 3.03	CX LogD: 3.02
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.79	Np Likeness Score: -1.67

1. Fang Z, Wang TQ, Li H, Zhang G, Wu XA, Yang L, Peng YL, Zou J, Li LL, Xiang R, Yang SY.. (2017) Discovery of pyrazolo[1,5-a]pyrimidine-3-carbonitrile derivatives as a new class of histone lysine demethylase 4D (KDM4D) inhibitors., 27 (14): [PMID:28539219] [10.1016/j.bmcl.2017.05.002]

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