(4-Fluoro-3-hydroxyphenyl)[7-(tetrazol-5-yl)quinolin-2-yl]methanone

ID: ALA4172463

Chembl Id: CHEMBL4172463

PubChem CID: 145949471

Max Phase: Preclinical

Molecular Formula: C17H10FN5O2

Molecular Weight: 335.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)c(O)c1)c1ccc2ccc(-c3nnn[nH]3)cc2n1

Standard InChI:  InChI=1S/C17H10FN5O2/c18-12-5-3-10(8-15(12)24)16(25)13-6-4-9-1-2-11(7-14(9)19-13)17-20-22-23-21-17/h1-8,24H,(H,20,21,22,23)

Standard InChI Key:  BIVHWMJEPKUXFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4172463

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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: 335.30

Molecular Weight (Monoisotopic): 335.0819

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 104.65

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: 1.47

CX LogP: 3.10

CX LogD: 1.34

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.30

References

1. Braun F, Bertoletti N, Möller G, Adamski J, Frotscher M, Guragossian N, Madeira Gírio PA, Le Borgne M, Ettouati L, Falson P, Müller S, Vollmer G, Heine A, Klebe G, Marchais-Oberwinkler S..  (2018)  Structure-based design and profiling of novel 17β-HSD14 inhibitors.,  155  [PMID:29859505] [10.1016/j.ejmech.2018.05.029]

Source

Source(1):

• Scientific Literature