(6E)-6-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)anilino]methylene]-1,2,4-triazepine-3,5,7-trione

ID: ALA5287103

Max Phase: Preclinical

Molecular Formula: C17H11N7O3

Molecular Weight: 361.32

Names and Identifiers

Canonical SMILES:  O=C1N=NC(=O)/C(=C/Nc2ccc(-c3nc4ncccc4[nH]3)cc2)C(=O)N1

Standard InChI:  InChI=1S/C17H11N7O3/c25-15-11(16(26)23-24-17(27)22-15)8-19-10-5-3-9(4-6-10)13-20-12-2-1-7-18-14(12)21-13/h1-8,19H,(H,18,20,21)(H,22,25,27)/b11-8+

Standard InChI Key:  YZMKTUUTLUIWJN-DHZHZOJOSA-N

Molfile:  

 
     RDKit          2D

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   -4.2241    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    1.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    0.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -0.3958    0.0000 O   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
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  9  8  2  0
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 21 22  1  0
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 24 23  1  0
 18 24  1  0
 19 25  2  0
 24 26  2  0
 22 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287103

   ---

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: 361.32

Molecular Weight (Monoisotopic): 361.0923

AlogP: 2.15

#Rotatable Bonds: 3

Polar Surface Area: 141.56

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.87

CX Basic pKa: 2.95

CX LogP: 0.21

CX LogD: -1.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -1.18

References

1. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source

Source(1):

• Scientific Literature