5-(3-methoxybenzyl)thiazol-2-amine

ID: ALA4859984

Cas Number: 893724-15-7

PubChem CID: 4739223

Max Phase: Preclinical

Molecular Formula: C11H12N2OS

Molecular Weight: 220.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(Cc2cnc(N)s2)c1

Standard InChI:  InChI=1S/C11H12N2OS/c1-14-9-4-2-3-8(5-9)6-10-7-13-11(12)15-10/h2-5,7H,6H2,1H3,(H2,12,13)

Standard InChI Key:  SJCCSOXYGUGKMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   21.8867  -21.7794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7080  -21.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9623  -20.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2953  -20.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6324  -20.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8510  -20.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2439  -21.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1875  -22.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4633  -21.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8525  -21.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0225  -22.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8088  -22.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4163  -22.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0712  -21.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013  -20.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 10 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859984

   5-(3-Methoxybenzyl)-1,3-thiazol-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.30

Molecular Weight (Monoisotopic): 220.0670

AlogP: 2.32

#Rotatable Bonds: 3

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.31

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -1.24

References

1. Qi XL, Jo H, Wang XY, Ji TT, Lin HX, Park CS, Cui YM..  (2021)  Synthesis and BK channel-opening activity of 2-amino-1,3-thiazole derivatives.,  43  [PMID:33964448] [10.1016/j.bmcl.2021.128083]

2. Valverde, M A MA and 8 more authors.  1999-09-17  Acute activation of Maxi-K channels (hSlo) by estradiol binding to the beta subunit.  [PMID:10489376]

3. Gribkoff, V K VK and 29 more authors.  2001-04  Targeting acute ischemic stroke with a calcium-sensitive opener of maxi-K potassium channels.  [PMID:11283675]

Source

Source(1):

• Scientific Literature