2-Dimethylaminomethylthieno[2,3-c]isoquinolin-5(4H)-one hydrochloride

ID: ALA3219282

Chembl Id: CHEMBL3219282

PubChem CID: 69004309

Max Phase: Preclinical

Molecular Formula: C14H15ClN2OS

Molecular Weight: 258.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cc2c([nH]c(=O)c3ccccc32)s1.Cl

Standard InChI:  InChI=1S/C14H14N2OS.ClH/c1-16(2)8-9-7-12-10-5-3-4-6-11(10)13(17)15-14(12)18-9;/h3-7H,8H2,1-2H3,(H,15,17);1H

Standard InChI Key:  QNKJJOVHIJOTSJ-UHFFFAOYSA-N

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: 258.35

Molecular Weight (Monoisotopic): 258.0827

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 36.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.20

CX LogP: 2.76

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.16

References

1. Pellicciari R, Camaioni E, Gilbert AM, Macchiarulo A, Bikker JA, Shah F, Bard J, Costantino G, Gioiello A, Robertson GM, Sabbatini P, Venturoni F, Liscio P, Carotti A, Bellocchi D, Cozzi A, Wood A, Gonzales C, Zaleska MM, Ellingboe JW, Moroni F.  (2011)  Discovery and characterization of novel potent PARP-1 inhibitors endowed with neuroprotective properties: From TIQ-A to HYDAMTIQ,  2  (6): [10.1039/C1MD00021G]

Source

Source(1):

• Scientific Literature