3-Chloro-4-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)benzonitrile

ID: ALA4063249

Chembl Id: CHEMBL4063249

PubChem CID: 137635074

Max Phase: Preclinical

Molecular Formula: C14H9ClN4O

Molecular Weight: 284.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1

Standard InChI:  InChI=1S/C14H9ClN4O/c15-10-5-8(7-16)1-3-11(10)17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,(H2,18,19,20)

Standard InChI Key:  BZXKWTWZOMZUEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4063249

   TP-021n

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.71

Molecular Weight (Monoisotopic): 284.0465

AlogP: 3.12

#Rotatable Bonds: 2

Polar Surface Area: 84.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -2.04

References

1. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y..  (2017)  Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design.,  25  (17): [PMID:28760529] [10.1016/j.bmc.2017.07.037]

2. SGC Frankfurt.  (2021)  Data for DCP probe TP-021,  [10.6019/CHEMBL4507304]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

6. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(4):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library