ethyl 6-(3-(3-((5-chlorothiophen-2-yl)sulfonyl)ureido)azetidin-1-yl)-5-cyano-2-methylnicotinate

ID: ALA5206028

Chembl Id: CHEMBL5206028

PubChem CID: 168296958

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O5S2

Molecular Weight: 483.96

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(C#N)c(N2CC(N[11C](=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C

Standard InChI:  InChI=1S/C18H18ClN5O5S2/c1-3-29-17(25)13-6-11(7-20)16(21-10(13)2)24-8-12(9-24)22-18(26)23-31(27,28)15-5-4-14(19)30-15/h4-6,12H,3,8-9H2,1-2H3,(H2,22,23,26)/i18-1

Standard InChI Key:  DXRGSOKOVRDWNW-SQZVAGKESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 483.96

Molecular Weight (Monoisotopic): 483.0438

AlogP: 2.03

#Rotatable Bonds: 6

Polar Surface Area: 141.49

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.32

CX Basic pKa: 1.89

CX LogP: 2.70

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.90

References

1. 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