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2-((2-methyl-8,9-dihydro-5H-imidazo[1,2-d][1,4]diazepin-7(6H)-yl)methyl)isonicotinic acid

ID: ALA3779953

Chembl Id: CHEMBL3779953

PubChem CID: 118421371

Max Phase: Preclinical

Molecular Formula: C15H18N4O2

Molecular Weight: 286.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2

Standard InChI: InChI=1S/C15H18N4O2/c1-11-9-19-7-6-18(5-3-14(19)17-11)10-13-8-12(15(20)21)2-4-16-13/h2,4,8-9H,3,5-7,10H2,1H3,(H,20,21)

Standard InChI Key: WFMDBDXXUSMLTJ-UHFFFAOYSA-N

Parent:

ALA3779953
2-[(2-Methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)methyl]pyridine-4-carboxylic acid

KDM6A Tchem Lysine-specific demethylase 6A (39 Activities)

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

PHF8 Tchem Histone lysine demethylase PHF8 (151 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

KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)

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

KDM5B Tchem Lysine-specific demethylase 5B (814 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: 286.33	Molecular Weight (Monoisotopic): 286.1430	AlogP: 1.34	#Rotatable Bonds: 3
Polar Surface Area: 71.25	Molecular Species: ACID	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.20	CX Basic pKa: 7.48	CX LogP: -1.96	CX LogD: -2.07
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.92	Np Likeness Score: -1.40

1. Abdel-Magid AF.. (2016) Inhibition of Histone Demethylases Offers a Novel and Promising Approach for the Treatment of Cancer and Other Diseases., 7 (2): [PMID:26985284] [10.1021/acsmedchemlett.5b00437]

Source(1):