SGC-CAMKK2-1 (UNC-YL-36)

ID: ALA4745471

Chembl Id: CHEMBL4745471

PubChem CID: 154700451

Max Phase: Preclinical

Molecular Formula: C26H23NO3

Molecular Weight: 397.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cnc3occ(-c4ccc(C(=O)O)c(C5CCCC5)c4)c3c2)c1

Standard InChI:  InChI=1S/C26H23NO3/c1-16-5-4-8-18(11-16)20-13-23-24(15-30-25(23)27-14-20)19-9-10-21(26(28)29)22(12-19)17-6-2-3-7-17/h4-5,8-15,17H,2-3,6-7H2,1H3,(H,28,29)

Standard InChI Key:  TXIYVFVMXNFNRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745471

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.47

Molecular Weight (Monoisotopic): 397.1678

AlogP: 6.83

#Rotatable Bonds: 4

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: 3.98

CX Basic pKa: ┄

CX LogP: 6.42

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.25

References

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

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

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

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

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library