3-(((3-Methylthiophen-2-yl)methyl)amino)isonicotinic Acid

ID: ALA3775889

Chembl Id: CHEMBL3775889

PubChem CID: 89825693

Max Phase: Preclinical

Molecular Formula: C12H12N2O2S

Molecular Weight: 248.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccsc1CNc1cnccc1C(=O)O

Standard InChI:  InChI=1S/C12H12N2O2S/c1-8-3-5-17-11(8)7-14-10-6-13-4-2-9(10)12(15)16/h2-6,14H,7H2,1H3,(H,15,16)

Standard InChI Key:  IDVBVEOFBRZZEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775889

   3-[(3-Methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

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

Calculated Properties

Molecular Weight: 248.31

Molecular Weight (Monoisotopic): 248.0619

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: 2.32

CX LogP: 2.57

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.65

References

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

Source(1):

• Scientific Literature