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

ID: ALA4483044

PubChem CID: 142573406

Max Phase: Preclinical

Molecular Formula: C29H39N5O2S

Molecular Weight: 521.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)c(OC)c1

Standard InChI:  InChI=1S/C29H39N5O2S/c1-32-27(23-8-5-4-6-9-23)30-31-28(32)37-21-7-16-33-17-12-29(13-18-33)14-19-34(20-15-29)25-11-10-24(35-2)22-26(25)36-3/h4-6,8-11,22H,7,12-21H2,1-3H3

Standard InChI Key:  JYIFYWJACLGHFJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483044

   ---

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: 521.73

Molecular Weight (Monoisotopic): 521.2824

AlogP: 5.36

#Rotatable Bonds: 9

Polar Surface Area: 55.65

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 4.69

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.52

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