ID: ALA3103372

Max Phase: Preclinical

Molecular Formula: C19H18N2O

Molecular Weight: 290.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21

Standard InChI:  InChI=1S/C19H18N2O/c22-19(20-13-5-6-14-20)21-17-9-3-1-7-15(17)11-12-16-8-2-4-10-18(16)21/h1-4,7-12H,5-6,13-14H2

Standard InChI Key:  NDGTWBCNSNJJBQ-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: 290.37

Molecular Weight (Monoisotopic): 290.1419

AlogP: 4.52

#Rotatable Bonds: 0

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.38

References

1. Tian M, Abdelrahman A, Weinhausen S, Hinz S, Weyer S, Dosa S, El-Tayeb A, Müller CE..  (2014)  Carbamazepine derivatives with P2X4 receptor-blocking activity.,  22  (3): [PMID:24411477] [10.1016/j.bmc.2013.12.035]

Source

Source(1):

• Scientific Literature