8-[123I]Iodo-11-(4-methylpiperazino)-5H-dibenzo[b,e][1,4]-diazepine

ID: ALA247741

Chembl Id: CHEMBL247741

PubChem CID: 136193024

Max Phase: Preclinical

Molecular Formula: C18H19IN4

Molecular Weight: 418.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc([123I])ccc3Nc3ccccc32)CC1

Standard InChI:  InChI=1S/C18H19IN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/i19-4

Standard InChI Key:  IWISDWLQUURCRG-UTFYOAIGSA-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

Calculated Properties

Molecular Weight: 418.28

Molecular Weight (Monoisotopic): 418.0654

AlogP: 3.67

#Rotatable Bonds: ┄

Polar Surface Area: 30.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 3.73

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.90

References

1. Joshua AV, Sharma SK, Strelkov A, Scott JR, Martin-Iverson MT, Abrams DN, Silverstone PH, McEwan AJ..  (2007)  Synthesis and biodistribution of 8-iodo-11-(4-methylpiperazino)-5H-dibenzo[b,e][1,4]-diazepine: Iozapine.,  17  (14): [PMID:17502140] [10.1016/j.bmcl.2007.04.069]

Source

Source(1):

• Scientific Literature