trans-(2-(furan-2-yl)-5-methyl-4,5-dihydrothiazol-4-yl)methanol

ID: ALA4214263

PubChem CID: 145974114

Max Phase: Preclinical

Molecular Formula: C9H11NO2S

Molecular Weight: 197.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1SC(c2ccco2)=N[C@H]1CO

Standard InChI:  InChI=1S/C9H11NO2S/c1-6-7(5-11)10-9(13-6)8-3-2-4-12-8/h2-4,6-7,11H,5H2,1H3/t6-,7-/m0/s1

Standard InChI Key:  FLXRMDBEHARLHW-BQBZGAKWSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   20.3996   -4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8188   -2.9409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1444   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3595   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4968   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2375   -4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2890   -3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7265   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3873   -5.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1086   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2836   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0298   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6979   -3.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  5  2  1  0
  2  3  1  0
  3  1  2  0
  3  4  1  0
  5  6  1  0
  5  7  1  1
  6  8  1  6
  8  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4214263

   ---

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: 197.26

Molecular Weight (Monoisotopic): 197.0510

AlogP: 1.52

#Rotatable Bonds: 2

Polar Surface Area: 45.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.78

Np Likeness Score: 0.45

References

1. Lin Z, Smith MD, Concepcion GP, Haygood MG, Olivera BM, Light A, Schmidt EW..  (2017)  Modulating the Serotonin Receptor Spectrum of Pulicatin Natural Products.,  80  (8): [PMID:28745513] [10.1021/acs.jnatprod.7b00317]

Source

Source(1):

• Scientific Literature