8-hydroxy-3-(4-(2-(naphthalen-1-yl)ethyl)-1,4-diazepan-1-yl)quinoline-5-carboxylic acid

ID: ALA3786644

PubChem CID: 127030712

Max Phase: Preclinical

Molecular Formula: C27H27N3O3

Molecular Weight: 441.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12

Standard InChI:  InChI=1S/C27H27N3O3/c31-25-10-9-23(27(32)33)24-17-21(18-28-26(24)25)30-13-4-12-29(15-16-30)14-11-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,17-18,31H,4,11-16H2,(H,32,33)

Standard InChI Key:  FNBWHWMNQCOYDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3786644

   ---

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: 441.53

Molecular Weight (Monoisotopic): 441.2052

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 76.90

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.61

CX Basic pKa: 9.68

CX LogP: 1.77

CX LogD: 1.76

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.91

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