5-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)-N,N-diethyl-3,4-dihydroquinolin-1(2H)-amine

ID: ALA1800437

Chembl Id: CHEMBL1800437

PubChem CID: 56662884

Max Phase: Preclinical

Molecular Formula: C24H26ClN3S

Molecular Weight: 424.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)N1CCCc2c(C#Cc3ccc4c(Cl)c(CN)sc4c3)cccc21

Standard InChI:  InChI=1S/C24H26ClN3S/c1-3-27(4-2)28-14-6-8-19-18(7-5-9-21(19)28)12-10-17-11-13-20-22(15-17)29-23(16-26)24(20)25/h5,7,9,11,13,15H,3-4,6,8,14,16,26H2,1-2H3

Standard InChI Key:  INRMLOLBNJMBAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1800437

   5-[2-[2-(aminomethyl)-3-chloro-1-benzothiophen-6-yl]ethynyl]-N,N-diethyl-3,4-dihydro-2H-quinolin-1-amine

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: 424.01

Molecular Weight (Monoisotopic): 423.1536

AlogP: 5.42

#Rotatable Bonds: 4

Polar Surface Area: 32.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 5.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.92

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