4-(4-{[2-(Methoxy)phenyl]methyl}phenyl)-1,3-thiazol-2-ylamine

ID: ALA4534106

PubChem CID: 155546998

Max Phase: Preclinical

Molecular Formula: C17H16N2OS

Molecular Weight: 296.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1Cc1ccc(-c2csc(N)n2)cc1

Standard InChI:  InChI=1S/C17H16N2OS/c1-20-16-5-3-2-4-14(16)10-12-6-8-13(9-7-12)15-11-21-17(18)19-15/h2-9,11H,10H2,1H3,(H2,18,19)

Standard InChI Key:  MKMMUGLJSYEIOZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   17.7410   -9.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7399  -10.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4547  -11.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1712  -10.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1683   -9.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4528   -9.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8812   -9.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5973   -9.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5970  -10.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3122  -10.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0262  -10.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0204   -9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3046   -9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0254  -10.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2720  -10.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7194  -11.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1314  -11.9909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385  -11.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8989  -11.1892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2972   -8.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0080   -8.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  2 14  1  0
 16 19  1  0
 13 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534106

   ---

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: 296.40

Molecular Weight (Monoisotopic): 296.0983

AlogP: 3.99

#Rotatable Bonds: 4

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: 4.07

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.99

References

1. Lee KH, Petruncio G, Shim A, Burdick M, Zhang Z, Shim YM, Noble SM, Paige M..  (2019)  Effect of Modifier Structure on the Activation of Leukotriene A₄ Hydrolase Aminopeptidase Activity.,  62  (23): [PMID:31751136] [10.1021/acs.jmedchem.9b00663]

Source

Source(1):

• Scientific Literature