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SID852013
ID: ALA1449573
Chembl Id: CHEMBL1449573
PubChem CID: 654620
Max Phase: Preclinical
Molecular Formula: C17H13N5O
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2COCC=C12
Standard InChI: InChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,14-15H,5,8,21H2
Standard InChI Key: OHNMABALIOWWMV-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: 303.32 | Molecular Weight (Monoisotopic): 303.1120 | AlogP: 1.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 119.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.88 | CX LogP: -0.92 | CX LogD: -0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.27 |
References
| 1. PubChem BioAssay data set, |
