ID: ALA2392183

Max Phase: Preclinical

Molecular Formula: C17H11BrN2O6

Molecular Weight: 419.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1

Standard InChI:  InChI=1S/C17H11BrN2O6/c1-25-14-3-2-8(7-19-14)16(22)20-11-5-9(18)4-10-12(21)6-13(17(23)24)26-15(10)11/h2-7H,1H3,(H,20,22)(H,23,24)

Standard InChI Key:  FFRLOXKAKNBOMY-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: 419.19

Molecular Weight (Monoisotopic): 417.9800

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 118.73

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.93

CX Basic pKa: 2.52

CX LogP: 1.01

CX LogD: -1.15

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.02

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