ID: ALA512294
Chembl Id: CHEMBL512294
PubChem CID: 44577771
Max Phase: Preclinical
Molecular Formula: C15H10N4
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(-c3cnn4cccnc34)ccnc2c1
Standard InChI: InChI=1S/C15H10N4/c1-2-5-14-12(4-1)11(6-8-16-14)13-10-18-19-9-3-7-17-15(13)19/h1-10H
Standard InChI Key: TWMAPZXJXKGZOT-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: 246.27 | Molecular Weight (Monoisotopic): 246.0905 | AlogP: 2.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.45 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -1.48 |
| 1. Cuny GD, Yu PB, Laha JK, Xing X, Liu JF, Lai CS, Deng DY, Sachidanandan C, Bloch KD, Peterson RT.. (2008) Structure-activity relationship study of bone morphogenetic protein (BMP) signaling inhibitors., 18 (15): [PMID:18621530] [10.1016/j.bmcl.2008.06.052] |
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