1-(3-amino-6-methylthieno[2,3-b]quinolin-2-yl)ethanone

Names and Identifiers

Canonical SMILES: CC(=O)c1sc2nc3ccc(C)cc3cc2c1N

Standard InChI: InChI=1S/C14H12N2OS/c1-7-3-4-11-9(5-7)6-10-12(15)13(8(2)17)18-14(10)16-11/h3-6H,15H2,1-2H3

Standard InChI Key: GGTRQNMBFZUYBW-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

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    2.7544   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -4.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821   -3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898   -4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -4.4635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -2.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -4.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
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  6  7  1  0
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 15 17  1  0
  1 18  1  0
M  END

Alternative Forms

Parent:

ALA4454312
1-(3-Amino-6-methylthieno[2,3-b]quinolin-2-yl)ethanone

Associated Targets(Human)

SLC14A1 Tchem Urea transporter 1 (3 Activities)

Discover Target: SLC14A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Slc14a1 Urea transporter 1 (102 Activities)

Discover Target: Slc14a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Biocomponents

Calculated Properties

Molecular Weight: 256.33	Molecular Weight (Monoisotopic): 256.0670	AlogP: 3.54	#Rotatable Bonds: 1
Polar Surface Area: 55.98	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.44	CX LogP: 3.40	CX LogD: 3.40
Aromatic Rings: 3	Heavy Atoms: 18	QED Weighted: 0.68	Np Likeness Score: -1.64

References

1. Zhao Y, Li M, Li B, Zhang S, Su A, Xing Y, Ge Z, Li R, Yang B.. (2019) Discovery and optimization of thienopyridine derivatives as novel urea transporter inhibitors., 172 [PMID:30959323] [10.1016/j.ejmech.2019.03.060]
2. Titko T, Perekhoda L, Drapak I, Tsapko Y.. (2020) Modern trends in diuretics development., 208 [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

Scientific Literature