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SID17414322
ID: ALA1527436
Chembl Id: CHEMBL1527436
PubChem CID: 969126
Max Phase: Preclinical
Molecular Formula: C15H18N4O3
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1
Standard InChI: InChI=1S/C15H18N4O3/c1-9-4-10(2)6-12(5-9)22-8-14(20)18-19-15(21)13-7-11(3)16-17-13/h4-7H,8H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)
Standard InChI Key: TXKDYMQLOHABGC-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: 302.33 | Molecular Weight (Monoisotopic): 302.1379 | AlogP: 1.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.11 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.22 | CX Basic pKa: 0.98 | CX LogP: 1.67 | CX LogD: 0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
