3-Methyl-thieno[2,3-b]pyrrolizin-8-one O-(2-dimethylamino-ethyl)-oxime

ID: ALA334923

PubChem CID: 19956256

Max Phase: Preclinical

Molecular Formula: C14H17N3OS

Molecular Weight: 275.38

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C

Standard InChI:  InChI=1S/C14H17N3OS/c1-10-9-19-14-12(15-18-8-7-16(2)3)11-5-4-6-17(11)13(10)14/h4-6,9H,7-8H2,1-3H3/b15-12-

Standard InChI Key:  BOHGZALGHLQJNA-QINSGFPZSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.5500   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -5.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -6.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -7.7042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -7.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -7.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -4.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -8.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -8.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -6.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167   -9.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  1  1  0
  4  1  2  0
  5  3  1  0
  6  1  1  0
  7  4  1  0
  8  6  1  0
  9  3  2  0
 10  2  1  0
 11  5  2  0
 12 10  2  0
  9 13  1  0
 14 17  1  0
 15 13  1  0
 16  7  1  0
 17 15  1  0
 18 14  1  0
 19 14  1  0
  8  7  2  0
  5  2  1  0
 12 11  1  0
M  END

Associated Targets(Human)

HTR3A Tclin Serotonin 3 (5-HT3) receptor (617 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2B Tclin Serotonin 2 (5-HT2) receptor (282 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 275.38Molecular Weight (Monoisotopic): 275.1092AlogP: 2.49#Rotatable Bonds: 4
Polar Surface Area: 29.76Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.82CX LogP: 3.17CX LogD: 2.61
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.54Np Likeness Score: -1.23

References

1. Baglin I, Daveu C, Lancelot JC, Bureau R, Dauphin F, Pfeiffer B, Renard P, Delagrange P, Rault S..  (2001)  First tricyclic oximino derivatives as 5-HT3 ligands.,  11  (4): [PMID:11229746] [10.1016/s0960-894x(00)00691-0]

Source