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

ID: ALA4206418

PubChem CID: 145978113

Max Phase: Preclinical

Molecular Formula: C11H13NOS

Molecular Weight: 207.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1SC(c2ccccc2)=N[C@H]1CO

Standard InChI:  InChI=1S/C11H13NOS/c1-8-10(7-13)12-11(14-8)9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3/t8-,10-/m0/s1

Standard InChI Key:  YNQFPPQZWZBEHD-WPRPVWTQSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3721   -5.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   -4.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -4.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022   -5.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440   -4.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -6.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -7.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
 10  2  1  0
  2  3  1  0
  3  1  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3  4  1  0
 10 11  1  0
 10 12  1  1
 11 13  1  6
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4206418

   ---

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: 207.30

Molecular Weight (Monoisotopic): 207.0718

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.00

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: 0.84

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