ID: ALA2180138

Max Phase: Preclinical

Molecular Formula: C21H17NO3

Molecular Weight: 331.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1

Standard InChI:  InChI=1S/C21H17NO3/c1-15-10-12-16(13-11-15)14-24-21(23)22-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3

Standard InChI Key:  NVOWNIGGPNJGNW-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: 331.37

Molecular Weight (Monoisotopic): 331.1208

AlogP: 5.58

#Rotatable Bonds: 2

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.45

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