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

ID: ALA4215741

PubChem CID: 145972796

Max Phase: Preclinical

Molecular Formula: C12H16N2OS

Molecular Weight: 236.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1

Standard InChI:  InChI=1S/C12H16N2OS/c1-8-11(7-15)14-12(16-8)9-5-3-4-6-10(9)13-2/h3-6,8,11,13,15H,7H2,1-2H3/t8-,11-/m0/s1

Standard InChI Key:  HRQHSTLPOXMFJM-KWQFWETISA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   12.8058   -4.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211   -3.1219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5530   -3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7754   -3.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6006   -2.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8177   -2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1997   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1610   -3.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8928   -3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6358   -4.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6776   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1203   -5.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   -5.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135   -2.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0418   -1.1949    0.0000 C   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
  5 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4215741

   ---

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: 236.34

Molecular Weight (Monoisotopic): 236.0983

AlogP: 1.97

#Rotatable Bonds: 3

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.09

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: 0.79

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