2-anilino-N-(1H-benzimidazol-5-yl)thiazole-4-carboxamide

ID: ALA5185809

PubChem CID: 168283844

Max Phase: Preclinical

Molecular Formula: C17H13N5OS

Molecular Weight: 335.39

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1

Standard InChI:  InChI=1S/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)

Standard InChI Key:  WROAXSSJZFFCSV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   -1.0476   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    1.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    2.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    2.0358    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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 17  9  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  9 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5185809

   ---

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: 335.39

Molecular Weight (Monoisotopic): 335.0841

AlogP: 4.02

#Rotatable Bonds: 4

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.15

CX Basic pKa: 5.75

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -2.22

References

1. Blackie AC, Foley DJ..  (2022)  Exploring the roles of the Cdc2-like kinases in cancers.,  70  [PMID:35872347] [10.1016/j.bmc.2022.116914]

Source

Source(1):

• Scientific Literature