ID: ALA2180174

Max Phase: Preclinical

Molecular Formula: C19H22N2O2

Molecular Weight: 310.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C19H22N2O2/c1-3-13-20(14-4-2)19(22)21-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)21/h5-12H,3-4,13-14H2,1-2H3

Standard InChI Key:  NRAODVLMMWJCCA-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: 310.40

Molecular Weight (Monoisotopic): 310.1681

AlogP: 5.17

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.59

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