2-((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethylamino)methyl)-N,N-dimethylisonicotinamide

ID: ALA5269420

Chembl Id: CHEMBL5269420

Max Phase: Preclinical

Molecular Formula: C17H29N5O2

Molecular Weight: 335.45

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H29N5O2/c1-6-22(10-9-20(2)3)16(23)13-18-12-15-11-14(7-8-19-15)17(24)21(4)5/h7-8,11,18H,6,9-10,12-13H2,1-5H3

Standard InChI Key:  VHKSSHRSJGZQOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269420

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.45

Molecular Weight (Monoisotopic): 335.2321

AlogP: 0.28

#Rotatable Bonds: 9

Polar Surface Area: 68.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: -0.81

CX LogD: -1.99

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.98

References

1. 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]

2. 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