ID: ALA2392161

Max Phase: Preclinical

Molecular Formula: C17H8Cl2FNO5

Molecular Weight: 396.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(F)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C17H8Cl2FNO5/c18-10-2-1-7(3-11(10)19)16(23)21-12-5-8(20)4-9-13(22)6-14(17(24)25)26-15(9)12/h1-6H,(H,21,23)(H,24,25)

Standard InChI Key:  FKKZFNANBDRYQO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 396.16

Molecular Weight (Monoisotopic): 394.9764

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 96.61

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.71

CX Basic pKa:

CX LogP: 3.74

CX LogD: 0.21

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.11

References

1. Funke M, Thimm D, Schiedel AC, Müller CE..  (2013)  8-Benzamidochromen-4-one-2-carboxylic acids: potent and selective agonists for the orphan G protein-coupled receptor GPR35.,  56  (12): [PMID:23713606] [10.1021/jm400587g]

2. Thimm D, Funke M, Meyer A, Müller CE..  (2013)  6-Bromo-8-(4-[(3)H]methoxybenzamido)-4-oxo-4H-chromene-2-carboxylic Acid: a powerful tool for studying orphan G protein-coupled receptor GPR35.,  56  (17): [PMID:23888932] [10.1021/jm4009373]

Source

Source(1):

• Scientific Literature