3-(2-Ethoxyphenyl)-9-(3-((4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio)propyl)-3,9-diazaspiro[5.5]undecane

ID: ALA4475482

PubChem CID: 142573395

Max Phase: Preclinical

Molecular Formula: C29H39N5OS

Molecular Weight: 505.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1

Standard InChI:  InChI=1S/C29H39N5OS/c1-3-35-26-13-8-7-12-25(26)34-21-16-29(17-22-34)14-19-33(20-15-29)18-9-23-36-28-31-30-27(32(28)2)24-10-5-4-6-11-24/h4-8,10-13H,3,9,14-23H2,1-2H3

Standard InChI Key:  UAYHHCOSZYIZOH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475482

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 505.73

Molecular Weight (Monoisotopic): 505.2875

AlogP: 5.75

#Rotatable Bonds: 9

Polar Surface Area: 46.42

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 5.20

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.66

References

1. Reilly SW, Riad AA, Hsieh CJ, Sahlholm K, Jacome DA, Griffin S, Taylor M, Weng CC, Xu K, Kirschner N, Luedtke RR, Parry C, Malhotra S, Karanicolas J, Mach RH..  (2019)  Leveraging a Low-Affinity Diazaspiro Orthosteric Fragment to Reduce Dopamine D₃ Receptor (D₃R) Ligand Promiscuity across Highly Conserved Aminergic G-Protein-Coupled Receptors (GPCRs).,  62  (10): [PMID:31021617] [10.1021/acs.jmedchem.9b00412]

Source

Source(1):

• Scientific Literature