ID: ALA2180149

Max Phase: Preclinical

Molecular Formula: C26H21NO

Molecular Weight: 363.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1(c2ccccc2)c2ccccc2N(Cc2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C26H21NO/c28-26(21-13-5-2-6-14-21)22-15-7-9-17-24(22)27(19-20-11-3-1-4-12-20)25-18-10-8-16-23(25)26/h1-18,28H,19H2

Standard InChI Key:  PEMLUSSWDFVTHU-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: 363.46

Molecular Weight (Monoisotopic): 363.1623

AlogP: 5.62

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -0.24

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