ID: ALA199599

Max Phase: Preclinical

Molecular Formula: C18H15N3O

Molecular Weight: 289.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cccc1-c1nc2ccccc2n1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C18H15N3O/c1-20-12-4-7-17(20)18-19-15-5-2-3-6-16(15)21(18)13-8-10-14(22)11-9-13/h2-12,22H,1H3

Standard InChI Key:  NUXNQMXBOILMFU-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: 289.34

Molecular Weight (Monoisotopic): 289.1215

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 42.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.60

CX Basic pKa: 4.02

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.01

References

1. Chesworth R, Wessel MD, Heyden L, Mangano FM, Zawistoski M, Gegnas L, Galluzzo D, Lefker B, Cameron KO, Tickner J, Lu B, Castleberry TA, Petersen DN, Brault A, Perry P, Ng O, Owen TA, Pan L, Ke HZ, Brown TA, Thompson DD, DaSilva-Jardine P..  (2005)  Estrogen receptor beta selective ligands: discovery and SAR of novel heterocyclic ligands.,  15  (24): [PMID:16219463] [10.1016/j.bmcl.2005.08.010]

Source

Source(1):

• Scientific Literature