N-(2-methylbenzo[1,2-d:3,4-d']bis(thiazole)-7-yl)benzo[d]thiazole-5-carboxamide

ID: ALA5287646

Max Phase: Preclinical

Molecular Formula: C17H10N4OS3

Molecular Weight: 382.50

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc3sc(NC(=O)c4ccc5scnc5c4)nc3c2s1

Standard InChI:  InChI=1S/C17H10N4OS3/c1-8-19-10-3-5-13-14(15(10)24-8)20-17(25-13)21-16(22)9-2-4-12-11(6-9)18-7-23-12/h2-7H,1H3,(H,20,21,22)

Standard InChI Key:  OGXQCQYWBIOFNU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.6847   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.5048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.2107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -0.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    0.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    1.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.9974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  1  7  1  0
  6  8  1  0
  8  9  2  0
  9  7  1  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 10  1  0
  9 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 16  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 16 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287646

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.50

Molecular Weight (Monoisotopic): 382.0017

AlogP: 5.08

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.48

CX Basic pKa: 2.55

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -2.38

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature