ID: ALA3228811
Chembl Id: CHEMBL3228811
PubChem CID: 90668677
Max Phase: Preclinical
Molecular Formula: C21H31N3O
Molecular Weight: 341.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2ccc(=O)n(CCN3C(C)(C)CCCC3(C)C)c2n1
Standard InChI: InChI=1S/C21H31N3O/c1-15-14-16(2)22-19-17(15)8-9-18(25)23(19)12-13-24-20(3,4)10-7-11-21(24,5)6/h8-9,14H,7,10-13H2,1-6H3
Standard InChI Key: RYIIUGUFAKFLGV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.50 | Molecular Weight (Monoisotopic): 341.2467 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.13 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.98 | CX LogP: 3.75 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.71 |
| 1. Bolhofer WA, Hoffman JM, Habecker CN, Pietruszkiewicz AM, Cragoe EJ, Torchiana ML.. (1979) Inhibition of gastric acid secretion by 1,8-naphthyridin-2(1H)-ones., 22 (3): [PMID:423213] [10.1021/jm00189a016] |
Source(1):
