ID: ALA466765
Chembl Id: CHEMBL466765
PubChem CID: 44577680
Max Phase: Preclinical
Molecular Formula: C24H26N6O
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccncc5)cnn4c3)cc2)CC1
Standard InChI: InChI=1S/C24H26N6O/c1-28-10-12-29(13-11-28)14-15-31-22-4-2-19(3-5-22)21-16-26-24-23(17-27-30(24)18-21)20-6-8-25-9-7-20/h2-9,16-18H,10-15H2,1H3
Standard InChI Key: WEHOITZZFCCPIS-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: 414.51 | Molecular Weight (Monoisotopic): 414.2168 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.84 | CX LogP: 2.44 | CX LogD: 1.87 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.48 | 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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