ID: ALA2180136

Max Phase: Preclinical

Molecular Formula: C16H15NO3

Molecular Weight: 269.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C16H15NO3/c1-11(2)19-16(18)17-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)17/h3-11H,1-2H3

Standard InChI Key:  USSSANRHRXBTLY-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: 269.30

Molecular Weight (Monoisotopic): 269.1052

AlogP: 4.48

#Rotatable Bonds: 1

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.34

References

1. Hernandez-Olmos V, Abdelrahman A, El-Tayeb A, Freudendahl D, Weinhausen S, Müller CE..  (2012)  N-substituted phenoxazine and acridone derivatives: structure-activity relationships of potent P2X4 receptor antagonists.,  55  (22): [PMID:23075067] [10.1021/jm300845v]

Source

Source(1):

• Scientific Literature