octyl 8-hydroxyquinoline-5-carboxylate

ID: ALA3785984

Chembl Id: CHEMBL3785984

PubChem CID: 125377518

Max Phase: Preclinical

Molecular Formula: C18H23NO3

Molecular Weight: 301.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCOC(=O)c1ccc(O)c2ncccc12

Standard InChI:  InChI=1S/C18H23NO3/c1-2-3-4-5-6-7-13-22-18(21)15-10-11-16(20)17-14(15)9-8-12-19-17/h8-12,20H,2-7,13H2,1H3

Standard InChI Key:  YKHNNZLMYRHIDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3785984

   ---

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: 301.39

Molecular Weight (Monoisotopic): 301.1678

AlogP: 4.46

#Rotatable Bonds: 8

Polar Surface Area: 59.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.21

CX Basic pKa: 3.65

CX LogP: 4.93

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -0.22

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. Langley GW, Abboud MI, Lohans CT, Schofield CJ..  (2019)  Inhibition of a viral prolyl hydroxylase.,  27  (12): [PMID:30737136] [10.1016/j.bmc.2019.01.018]

Source

Source(1):

• Scientific Literature