2-((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethylamino)methyl)-N-ethylisonicotinamide

ID: ALA5279892

Chembl Id: CHEMBL5279892

Max Phase: Preclinical

Molecular Formula: C17H29N5O2

Molecular Weight: 335.45

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1

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

Standard InChI Key:  WXFDDWMINUVYFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279892

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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: 0.33

#Rotatable Bonds: 10

Polar Surface Area: 77.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: -0.68

CX LogD: -1.86

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.94

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