SGC-CAMKK2-1N (UNC-YL-83)

ID: ALA4787282

Chembl Id: CHEMBL4787282

PubChem CID: 162667843

Max Phase: Preclinical

Molecular Formula: C20H12ClNO3

Molecular Weight: 349.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2coc3ncc(-c4ccccc4)cc23)cc1Cl

Standard InChI:  InChI=1S/C20H12ClNO3/c21-18-9-13(6-7-15(18)20(23)24)17-11-25-19-16(17)8-14(10-22-19)12-4-2-1-3-5-12/h1-11H,(H,23,24)

Standard InChI Key:  KHPDNSBTNDXSBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787282

   ---

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: 349.77

Molecular Weight (Monoisotopic): 349.0506

AlogP: 5.51

#Rotatable Bonds: 3

Polar Surface Area: 63.33

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.99

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 1.36

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -0.54

References

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

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

3. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

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

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library