ID: ALA5282158

Max Phase: Preclinical

Molecular Formula: C36H43N5O3S2

Molecular Weight: 657.91

Representations

Canonical SMILES:  O=C1CC2CCc3ccsc3C2=NN1CCCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C36H43N5O3S2/c42-34-26-29-15-14-28-17-25-45-36(28)35(29)37-40(34)19-8-3-1-2-7-18-38-21-23-39(24-22-38)27-30-10-9-13-33-32(30)16-20-41(33)46(43,44)31-11-5-4-6-12-31/h4-6,9-13,16-17,20,25,29H,1-3,7-8,14-15,18-19,21-24,26-27H2

Standard InChI Key:  ZSHWOZAWKHAWKL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 657.91

Molecular Weight (Monoisotopic): 657.2807

AlogP: 6.21

#Rotatable Bonds: 12

Polar Surface Area: 78.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.41

CX LogP: 6.26

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.17

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