ID: ALA3103371

Max Phase: Preclinical

Molecular Formula: C20H20N2O

Molecular Weight: 304.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N1CCCCC1)N1c2ccccc2C=Cc2ccccc21

Standard InChI:  InChI=1S/C20H20N2O/c23-20(21-14-6-1-7-15-21)22-18-10-4-2-8-16(18)12-13-17-9-3-5-11-19(17)22/h2-5,8-13H,1,6-7,14-15H2

Standard InChI Key:  YOBBOVRZEZSALX-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: 304.39

Molecular Weight (Monoisotopic): 304.1576

AlogP: 4.91

#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: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

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