2-(4-(4-((1-(phenylsulfonyl)-1H-indol-4-yl)methyl)piperazin-1-yl)butyl)-4,4a,5,6-tetrahydrothieno[3,2-h]cinnolin-3(2H)-one

ID: ALA5284727

Max Phase: Preclinical

Molecular Formula: C33H37N5O3S2

Molecular Weight: 615.83

Names and Identifiers

Canonical SMILES:  O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C33H37N5O3S2/c39-31-23-26-12-11-25-14-22-42-33(25)32(26)34-37(31)16-5-4-15-35-18-20-36(21-19-35)24-27-7-6-10-30-29(27)13-17-38(30)43(40,41)28-8-2-1-3-9-28/h1-3,6-10,13-14,17,22,26H,4-5,11-12,15-16,18-21,23-24H2

Standard InChI Key:  RJYMXTYQGHBQCH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284727

   ---

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: 615.83

Molecular Weight (Monoisotopic): 615.2338

AlogP: 5.04

#Rotatable Bonds: 9

Polar Surface Area: 78.22

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 4.93

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.27

References

1. Asproni B, Catto M, Loriga G, Murineddu G, Corona P, Purgatorio R, Cichero E, Fossa P, Scarano N, Martínez AL, Brea J, Pinna GA..  (2023)  Novel thienocycloalkylpyridazinones as useful scaffolds for acetylcholinesterase inhibition and serotonin 5-HT₆ receptor interaction.,  84  [PMID:37003157] [10.1016/j.bmc.2023.117256]

Source

Source(1):

• Scientific Literature