2-(6-(4-(((1-(phenylsulfonyl-1H-indol-4-yl)methyppiperazin-lAhexyl)-2,4,4a,5-tetrahydro-3H-thieno[3',2':4,5]cyclopenta[1,2-c]pyridazin-3-one

ID: ALA5285645

Max Phase: Preclinical

Molecular Formula: C34H39N5O3S2

Molecular Weight: 629.85

Names and Identifiers

Canonical SMILES:  O=C1CC2Cc3ccsc3C2=NN1CCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C34H39N5O3S2/c40-32-24-28-23-26-14-22-43-34(26)33(28)35-38(32)16-7-2-1-6-15-36-18-20-37(21-19-36)25-27-9-8-12-31-30(27)13-17-39(31)44(41,42)29-10-4-3-5-11-29/h3-5,8-14,17,22,28H,1-2,6-7,15-16,18-21,23-25H2

Standard InChI Key:  ATQZQZVXRCSALL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285645

   ---

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: 629.85

Molecular Weight (Monoisotopic): 629.2494

AlogP: 5.43

#Rotatable Bonds: 11

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: 8.41

CX LogP: 5.37

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -1.20

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