2-((4-(diethylamino)butylamino)methyl)isonicotinaldehyde

ID: ALA3787547

Chembl Id: CHEMBL3787547

PubChem CID: 78427224

Max Phase: Preclinical

Molecular Formula: C15H25N3O

Molecular Weight: 263.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCCNCc1cc(C=O)ccn1

Standard InChI:  InChI=1S/C15H25N3O/c1-3-18(4-2)10-6-5-8-16-12-15-11-14(13-19)7-9-17-15/h7,9,11,13,16H,3-6,8,10,12H2,1-2H3

Standard InChI Key:  NHIASYVLWXWKDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787547

   2-[[4-(Diethylamino)butylamino]methyl]pyridine-4-carbaldehyde

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: 263.38

Molecular Weight (Monoisotopic): 263.1998

AlogP: 2.11

#Rotatable Bonds: 10

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.33

CX LogP: 1.42

CX LogD: -2.57

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.14

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]

Source

Source(1):

• Scientific Literature