(3-chloro-6-((2-(2,2-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)benzo[b]thiophen-2-yl)methanamine

ID: ALA1800434

Chembl Id: CHEMBL1800434

PubChem CID: 56666369

Max Phase: Preclinical

Molecular Formula: C22H19ClF2N2S

Molecular Weight: 416.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)F)CC4)ccc2c1Cl

Standard InChI:  InChI=1S/C22H19ClF2N2S/c23-22-18-6-4-15(10-19(18)28-20(22)11-26)2-1-14-3-5-16-7-8-27(13-21(24)25)12-17(16)9-14/h3-6,9-10,21H,7-8,11-13,26H2

Standard InChI Key:  IZBSTFJWJBUKSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1800434

   [3-chloro-6-[2-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]-1-benzothiophen-2-yl]methanamine

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: 416.92

Molecular Weight (Monoisotopic): 416.0926

AlogP: 5.04

#Rotatable Bonds: 3

Polar Surface Area: 29.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 5.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.28

References

1. Kuduk SD, Chang RK, Di Marco CN, Dipardo RM, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Spencer RH, Kane SA, Hartman GD, Bilodeau MT..  (2011)  Identification of non-amidine inhibitors of acid-sensing ion channel-3 (ASIC3).,  21  (14): [PMID:21669528] [10.1016/j.bmcl.2011.05.064]

Source

Source(1):

• Scientific Literature