4-Cyclopropyl-2-methyl-5-(1H-pyrazol-3-yl)thiazole

ID: ALA4744953

PubChem CID: 162648261

Max Phase: Preclinical

Molecular Formula: C10H11N3S

Molecular Weight: 205.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(C2CC2)c(-c2cc[nH]n2)s1

Standard InChI:  InChI=1S/C10H11N3S/c1-6-12-9(7-2-3-7)10(14-6)8-4-5-11-13-8/h4-5,7H,2-3H2,1H3,(H,11,13)

Standard InChI Key:  CKAKVUXUFZZGLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   13.6153  -18.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4169  -18.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7491  -19.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5618  -19.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7320  -18.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0244  -18.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2822  -18.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684  -18.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020  -18.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130  -19.3474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571  -19.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6882  -17.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3907  -16.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6815  -16.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  1  2  1  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  9 11  1  0
  7 12  1  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744953

   ---

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: 205.29

Molecular Weight (Monoisotopic): 205.0674

AlogP: 2.72

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 2.49

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -1.60

References

1. Lerner C,Jakob-Roetne R,Buettelmann B,Ehler A,Rudolph M,Rodríguez Sarmiento RM.  (2016)  Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.,  59  (22): [PMID:27685665] [10.1021/acs.jmedchem.6b00927]

Source

Source(1):

• Scientific Literature