ID: ALA469053
Chembl Id: CHEMBL469053
PubChem CID: 44223241
Max Phase: Preclinical
Molecular Formula: C28H28N6O
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
Standard InChI: InChI=1S/C28H28N6O/c1-32-12-14-33(15-13-32)16-17-35-23-8-6-21(7-9-23)22-18-30-28-26(19-31-34(28)20-22)24-10-11-29-27-5-3-2-4-25(24)27/h2-11,18-20H,12-17H2,1H3
Standard InChI Key: BFUOPMIITSRNOV-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: 464.57 | Molecular Weight (Monoisotopic): 464.2325 | AlogP: 4.24 | #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: 3.81 | CX LogD: 3.24 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.27 |
| 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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