N-(6-(4-methylpyridin-3-yl)benzo[d]thiazol-2-yl)benzamide dihydrochloride

ID: ALA4866753

PubChem CID: 164620152

Max Phase: Preclinical

Molecular Formula: C20H17Cl2N3OS

Molecular Weight: 345.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccncc1-c1ccc2nc(NC(=O)c3ccccc3)sc2c1.Cl.Cl

Standard InChI:  InChI=1S/C20H15N3OS.2ClH/c1-13-9-10-21-12-16(13)15-7-8-17-18(11-15)25-20(22-17)23-19(24)14-5-3-2-4-6-14;;/h2-12H,1H3,(H,22,23,24);2*1H

Standard InChI Key:  URIJPWZJAUEPOZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.7670  -18.2339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5793  -16.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2957  -16.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2929  -15.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5775  -15.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074  -16.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073  -17.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7216  -18.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4364  -17.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4325  -16.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7176  -16.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644  -16.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8656  -15.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777  -15.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5894  -16.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0757  -16.8161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644  -16.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509  -16.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258  -16.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7623  -17.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930  -18.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175  -16.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932  -16.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788  -16.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948  -17.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1177  -17.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930  -17.4240    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 13  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
M  END

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: 345.43

Molecular Weight (Monoisotopic): 345.0936

AlogP: 4.92

#Rotatable Bonds: 3

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.79

CX Basic pKa: 5.53

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.68

References

1. Kwon SH, Kim S, Park AY, Lee S, Gadhe CG, Seo BA, Park JS, Jo S, Oh Y, Kweon SH, Ma SX, Kim WR, Kim M, Kim H, Kim JE, Lee S, Lee J, Ko HS..  (2021)  A Novel, Selective c-Abl Inhibitor, Compound 5, Prevents Neurodegeneration in Parkinson's Disease.,  64  (20.0): [PMID:34583507] [10.1021/acs.jmedchem.1c01022]

Source

Source(1):

• Scientific Literature