4-{[5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4yl)-1H-indol-1-yl]sulfonyl}isoquinoline

ID: ALA4469309

Chembl Id: CHEMBL4469309

PubChem CID: 146680920

Max Phase: Preclinical

Molecular Formula: C23H21N3O3S

Molecular Weight: 419.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12

Standard InChI:  InChI=1S/C23H21N3O3S/c1-29-18-6-7-22-20(12-18)21(16-8-10-24-11-9-16)15-26(22)30(27,28)23-14-25-13-17-4-2-3-5-19(17)23/h2-8,12-15,24H,9-11H2,1H3

Standard InChI Key:  GSHJIIAYCVNFDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469309

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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: 419.51

Molecular Weight (Monoisotopic): 419.1304

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 73.22

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.55

CX LogP: 2.61

CX LogD: 0.49

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.51

References

1. Zajdel P, Marciniec K, Satała G, Canale V, Kos T, Partyka A, Jastrzębska-Więsek M, Wesołowska A, Basińska-Ziobroń A, Wójcikowski J, Daniel WA, Bojarski AJ, Popik P, Popik P..  (2016)  N1-Azinylsulfonyl-1H-indoles: 5-HT6 Receptor Antagonists with Procognitive and Antidepressant-Like Properties.,  7  (6): [PMID:27326337] [10.1021/acsmedchemlett.6b00056]

Source

Source(1):

• Scientific Literature