ID: ALA3103375

Max Phase: Preclinical

Molecular Formula: C21H24N2O

Molecular Weight: 320.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21

Standard InChI:  InChI=1S/C21H24N2O/c1-3-15-22(16-4-2)21(24)23-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)23/h5-14H,3-4,15-16H2,1-2H3

Standard InChI Key:  IAXQJFHTWQFLLJ-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: 320.44

Molecular Weight (Monoisotopic): 320.1889

AlogP: 5.55

#Rotatable Bonds: 4

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.46

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