ID: ALA1421490
Chembl Id: CHEMBL1421490
PubChem CID: 1080131
Max Phase: Preclinical
Molecular Formula: C22H23N3O4
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1
Standard InChI: InChI=1S/C22H23N3O4/c1-15-2-4-16(5-3-15)23-22(28)18-14-17(25-20(26)8-9-21(25)27)6-7-19(18)24-10-12-29-13-11-24/h2-7,14H,8-13H2,1H3,(H,23,28)
Standard InChI Key: RZVLLFSIWDSSFF-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 393.44 | Molecular Weight (Monoisotopic): 393.1689 | AlogP: 2.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: -1.80 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
