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SID124753178
ID: ALA2133819
Chembl Id: CHEMBL2133819
PubChem CID: 46829224
Max Phase: Preclinical
Molecular Formula: C21H20N4O4
Molecular Weight: 392.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
Standard InChI: InChI=1S/C21H20N4O4/c1-15-14-20(18-4-2-3-5-19(18)22-15)23-10-12-24(13-11-23)21(26)29-17-8-6-16(7-9-17)25(27)28/h2-9,14H,10-13H2,1H3
Standard InChI Key: MJCKCSRESUVXIX-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 392.42 | Molecular Weight (Monoisotopic): 392.1485 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.81 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.68 | CX LogP: 3.66 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
