2-((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethylamino)methyl)isonicotinic acid

ID: ALA3787669

Chembl Id: CHEMBL3787669

Cas Number: 1596348-16-1

PubChem CID: 86346639

Max Phase: Preclinical

Molecular Formula: C15H24N4O3

Molecular Weight: 308.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1

Standard InChI:  InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)

Standard InChI Key:  RGGMVQDDHDCRDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787669

   2-(((2-((2-(Dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic 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: 308.38

Molecular Weight (Monoisotopic): 308.1848

AlogP: 0.28

#Rotatable Bonds: 9

Polar Surface Area: 85.77

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.40

CX Basic pKa: 8.49

CX LogP: -3.31

CX LogD: -3.37

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.54

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

2. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B..  (2020)  Targeting histone demethylase KDM5B for cancer treatment.,  208  [PMID:32883639] [10.1016/j.ejmech.2020.112760]

3. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature