ID: ALA2180171

Max Phase: Preclinical

Molecular Formula: C21H18N2O2

Molecular Weight: 330.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCc1ccccc1)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C21H18N2O2/c24-21(22-15-14-16-8-2-1-3-9-16)23-17-10-4-6-12-19(17)25-20-13-7-5-11-18(20)23/h1-13H,14-15H2,(H,22,24)

Standard InChI Key:  PTLRJNRRUGVPRK-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: 330.39

Molecular Weight (Monoisotopic): 330.1368

AlogP: 4.88

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.58

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