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3-Benzamidoisonicotinic Acid

ID: ALA3774975

Chembl Id: CHEMBL3774975

Cas Number: 1461601-05-7

PubChem CID: 64394359

Max Phase: Preclinical

Molecular Formula: C13H10N2O3

Molecular Weight: 242.23

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1cnccc1C(=O)O)c1ccccc1

Standard InChI: InChI=1S/C13H10N2O3/c16-12(9-4-2-1-3-5-9)15-11-8-14-7-6-10(11)13(17)18/h1-8H,(H,15,16)(H,17,18)

Standard InChI Key: NBRGBJYDSHESTK-UHFFFAOYSA-N

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

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

KDM6B Tchem Lysine-specific demethylase 6B (280 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

EGLN3 Tclin Egl nine homolog 3 (250 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: 242.23	Molecular Weight (Monoisotopic): 242.0691	AlogP: 2.03	#Rotatable Bonds: 3
Polar Surface Area: 79.29	Molecular Species: ACID	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.83	CX Basic pKa: 1.87	CX LogP: 2.05	CX LogD: -1.10
Aromatic Rings: 2	Heavy Atoms: 18	QED Weighted: 0.86	Np Likeness Score: -0.99

1. Westaway SM, Preston AG, Barker MD, Brown F, Brown JA, Campbell M, Chung CW, Diallo H, Douault C, Drewes G, Eagle R, Gordon L, Haslam C, Hayhow TG, Humphreys PG, Joberty G, Katso R, Kruidenier L, Leveridge M, Liddle J, Mosley J, Muelbaier M, Randle R, Rioja I, Rueger A, Seal GA, Sheppard RJ, Singh O, Taylor J, Thomas P, Thomson D, Wilson DM, Lee K, Prinjha RK.. (2016) Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 1. 3-Amino-4-pyridine Carboxylate Derivatives., 59 (4): [PMID:26771107] [10.1021/acs.jmedchem.5b01537]

Source(1):