(1S,3R)-N-(4-(benzo[d]oxazol-2-yl)phenyl)-N-methyl-3-propionamidocyclopentanecarboxamide

ID: ALA1834199

Chembl Id: CHEMBL1834199

Cas Number: 1338468-86-2

PubChem CID: 56678756

Max Phase: Preclinical

Molecular Formula: C23H25N3O3

Molecular Weight: 391.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)N[C@@H]1CC[C@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1

Standard InChI:  InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1

Standard InChI Key:  YNFDIGJKJPNFFD-DLBZAZTESA-N

Alternative Forms

1. Parent:

   

   ALA1834199

   BI 99990

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: 391.47

Molecular Weight (Monoisotopic): 391.1896

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.19

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.51

References

1. Kley JT, Mack J, Hamilton B, Scheuerer S, Redemann N..  (2011)  Discovery of BI 99179, a potent and selective inhibitor of type I fatty acid synthase with central exposure.,  21  (19): [PMID:21873051] [10.1016/j.bmcl.2011.07.083]

2. SGC Frankfurt.  (2021)  Data for DCP probe BI 99179,  [10.6019/CHEMBL4507280]

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]

7. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

8. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(4):

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