8'-chloro-5'-((2-(methyl-11C)-2H-tetrazol-5-yl)methoxy)-1'H-spiro[cyclohexane-1,4'-quinazolin]-2'(3'H)-one

ID: ALA5180503

Chembl Id: CHEMBL5180503

PubChem CID: 168271876

Max Phase: Preclinical

Molecular Formula: C16H19ClN6O2

Molecular Weight: 362.82

Names and Identifiers

Canonical SMILES:  [11CH3]n1nnc(COc2ccc(Cl)c3c2C2(CCCCC2)NC(=O)N3)n1

Standard InChI:  InChI=1S/C16H19ClN6O2/c1-23-21-12(20-22-23)9-25-11-6-5-10(17)14-13(11)16(19-15(24)18-14)7-3-2-4-8-16/h5-6H,2-4,7-9H2,1H3,(H2,18,19,24)/i1-1

Standard InChI Key:  ZRXCXSQNKXCJNQ-BJUDXGSMSA-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: 362.82

Molecular Weight (Monoisotopic): 362.1258

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 93.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -1.10

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]

2. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

Source

Source(1):

• Scientific Literature