3-(Butylamino)isonicotinic Acid

ID: ALA3774403

Chembl Id: CHEMBL3774403

Cas Number: 1461601-91-1

PubChem CID: 81751142

Max Phase: Preclinical

Molecular Formula: C10H14N2O2

Molecular Weight: 194.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCNc1cnccc1C(=O)O

Standard InChI:  InChI=1S/C10H14N2O2/c1-2-3-5-12-9-7-11-6-4-8(9)10(13)14/h4,6-7,12H,2-3,5H2,1H3,(H,13,14)

Standard InChI Key:  GPSFPCCLCNKFKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774403

   3-(Butylamino)-4-pyridinecarboxylic 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: 194.23

Molecular Weight (Monoisotopic): 194.1055

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: 2.54

CX LogP: 1.69

CX LogD: -1.12

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: -0.86

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