ID: ALA3103369

Max Phase: Preclinical

Molecular Formula: C21H22N2O

Molecular Weight: 318.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21

Standard InChI:  InChI=1S/C21H22N2O/c24-21(22-18-10-2-1-3-11-18)23-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)23/h4-9,12-15,18H,1-3,10-11H2,(H,22,24)

Standard InChI Key:  DFUGSIMXDLGFTF-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: 318.42

Molecular Weight (Monoisotopic): 318.1732

AlogP: 5.35

#Rotatable Bonds: 1

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.47

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