ID: ALA3099739
Chembl Id: CHEMBL3099739
Cas Number: 139156-97-1
PubChem CID: 3071845
Max Phase: Preclinical
Molecular Formula: C16H14N4O
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1c2n(c3c(-c4ccccc4)ncnc13)CCC2
Standard InChI: InChI=1S/C16H14N4O/c17-16(21)12-11-7-4-8-20(11)15-13(18-9-19-14(12)15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,17,21)
Standard InChI Key: RAEKXQFUMXIJTQ-UHFFFAOYSA-N
| 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: 278.31 | Molecular Weight (Monoisotopic): 278.1168 | AlogP: 2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.15 | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.01 |
| 1. Belal A, El-Gendy Bel-D.. (2014) Pyrrolizines: Promising scaffolds for anticancer drugs., 22 (1): [PMID:24331756] [10.1016/j.bmc.2013.11.040] |
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