4-(4,5,6,7-Tetrahydro-thieno[2,3-c]pyridin-4-yl)-benzene-1,2-diol

ID: ALA284609

Chembl Id: CHEMBL284609

Cas Number: 79599-96-5

PubChem CID: 10220536

Max Phase: Preclinical

Molecular Formula: C13H13NO2S

Molecular Weight: 247.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SKF-89626 | SKF 89626|79599-96-5|SKF-89626|SKF-89626 hydrobromide|MLS002153378|SMR001230767|Lopac0_001107|CHEMBL284609|SCHEMBL11037555|BDBM96802|cid_11957695|DTXSID701017467|4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol|CCG-205183|SDCCGSBI-0051076.P002|NCGC00015944-02|NCGC00015944-03|NCGC00162343-01|4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)pyrocatechol;hydrobromide|4-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol;hydrobromide

Synonyms from Alternative Forms(1): SKF-89626

Canonical SMILES:  Oc1ccc(C2CNCc3sccc32)cc1O

Standard InChI:  InChI=1S/C13H13NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,10,14-16H,6-7H2

Standard InChI Key:  QDKUSZZMIFQVPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA284609

   4-(4,5,6,7-Tetrahydrothieno[2,3-c]pyridin-4-yl)benzene-1,2-diol

2. Alternative Forms:

   

   ALA284609

   SKF-89626 hydrobromide

Molecule Features

Natural Product: Yes

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: 247.32

Molecular Weight (Monoisotopic): 247.0667

AlogP: 2.39

#Rotatable Bonds: 1

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: 8.81

CX LogP: 1.90

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.06

References

1. Riggs RM, Nichols DE, Foreman MM, Truex LL, Glock D, Kohli JD..  (1987)  Specific dopamine D-1 and DA1 properties of 4-(mono- and -dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline and its tetrahydrothieno[2,3-c]pyridine analogue.,  30  (8): [PMID:2956423] [10.1021/jm00391a029]

2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays