(6-((2-benzyl-1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl)-3-chlorobenzo[b]thiophen-2-yl)methanamine

ID: ALA1800079

Chembl Id: CHEMBL1800079

PubChem CID: 56662841

Max Phase: Preclinical

Molecular Formula: C27H23ClN2S

Molecular Weight: 443.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1sc2cc(C#Cc3ccc4c(c3)CN(Cc3ccccc3)CC4)ccc2c1Cl

Standard InChI:  InChI=1S/C27H23ClN2S/c28-27-24-11-9-20(15-25(24)31-26(27)16-29)7-6-19-8-10-22-12-13-30(18-23(22)14-19)17-21-4-2-1-3-5-21/h1-5,8-11,14-15H,12-13,16-18,29H2

Standard InChI Key:  LPQFOJTZSVPKCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1800079

   [6-[2-(2-benzyl-3,4-dihydro-1H-isoquinolin-7-yl)ethynyl]-3-chloro-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: 443.02

Molecular Weight (Monoisotopic): 442.1270

AlogP: 5.97

#Rotatable Bonds: 3

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.53

CX LogP: 6.54

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.05

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