GR 55562

ID: ALA5081896

Chembl Id: CHEMBL5081896

Cas Number: 172854-55-6

PubChem CID: 56972159

Product Number: G138366

Max Phase: Preclinical

Molecular Formula: C23H27Cl2N3O2

Molecular Weight: 375.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O.Cl.Cl

Standard InChI:  InChI=1S/C23H25N3O2.2ClH/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18;;/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28);2*1H

Standard InChI Key:  KBKWJHYQFQONBJ-UHFFFAOYSA-N

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: 375.47

Molecular Weight (Monoisotopic): 375.1947

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 65.46

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.70

CX Basic pKa: 9.72

CX LogP: 2.90

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.84

References

1.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]

2.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Multiplex),  [10.6019/CHEMBL5058577]

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

4. EUbOPEN.  (2023)  GPCR results for EUbOPEN Chemogenomics Library 3,  [10.6019/CHEMBL5209801]

Source

Source(1):

• EUbOPEN Chemogenomic Library