(3-(2,4-dichlorophenyl)-4-(1-[11C]methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione)

ID: ALA3582401

Chembl Id: CHEMBL3582401

PubChem CID: 50942121

Max Phase: Preclinical

Molecular Formula: C19H12Cl2N2O2

Molecular Weight: 371.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]n1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21

Standard InChI:  InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)/i1-1

Standard InChI Key:  JCSGFHVFHSKIJH-BJUDXGSMSA-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: 371.22

Molecular Weight (Monoisotopic): 370.0276

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -0.65

References

1. Li L, Shao X, Cole EL, Ohnmacht SA, Ferrari V, Hong YT, Williamson DJ, Fryer TD, Quesada CA, Sherman P, Riss PJ, Scott PJ, Aigbirhio FI..  (2015)  Synthesis and Initial in Vivo Studies with [(11)C]SB-216763: The First Radiolabeled Brain Penetrative Inhibitor of GSK-3.,  6  (5): [PMID:26005531] [10.1021/acsmedchemlett.5b00044]

2. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH..  (2021)  The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO.,  64  (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571]

Source

Source(1):

• Scientific Literature