3-(methylthio)-1-(1H-pyrazol-3-yl)-6,7-dihydrobenzo[c]thiophen-4(5H)-one

ID: ALA3799347

Chembl Id: CHEMBL3799347

PubChem CID: 60197218

Max Phase: Preclinical

Molecular Formula: C12H12N2OS2

Molecular Weight: 264.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1sc(-c2cc[nH]n2)c2c1C(=O)CCC2

Standard InChI:  InChI=1S/C12H12N2OS2/c1-16-12-10-7(3-2-4-9(10)15)11(17-12)8-5-6-13-14-8/h5-6H,2-4H2,1H3,(H,13,14)

Standard InChI Key:  BFKLOYTZUPFLRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799347

   3-(Methylsulfanyl)-1-(1H-pyrazol-3-yl)-6,7-dihydro-2-benzothiophen-4(5H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.38

Molecular Weight (Monoisotopic): 264.0391

AlogP: 3.38

#Rotatable Bonds: 2

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.87

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -1.19

References

1. Greshock TJ, Sanders JM, Drolet RE, Rajapakse HA, Chang RK, Kim B, Rada VL, Tiscia HE, Su H, Lai MT, Sur SM, Sanchez RI, Bilodeau MT, Renger JJ, Kern JT, McCauley JA..  (2016)  Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors.,  26  (11): [PMID:27106707] [10.1016/j.bmcl.2016.04.021]

Source

Source(1):

• Scientific Literature