A_1806262

ID: ALA4533479

Chembl Id: CHEMBL4533479

PubChem CID: 101933292

Max Phase: Preclinical

Molecular Formula: C33H38N2O6

Molecular Weight: 558.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1

Standard InChI:  InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m0/s1

Standard InChI Key:  LQEHCKYYIXQEBM-WXALXNGTSA-N

Alternative Forms

1. Parent:

   

   ALA4533479

   A-1806262

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: 558.68

Molecular Weight (Monoisotopic): 558.2730

AlogP: 5.81

#Rotatable Bonds: 11

Polar Surface Area: 97.33

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.80

CX Basic pKa: 7.77

CX LogP: 3.71

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -0.57

References

1. SGC Frankfurt.  (2021)  Data for DCP probe A-192621,  [10.6019/CHEMBL4507261]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

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

4. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

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

Source

Source(3):

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