ID: ALA511216
Chembl Id: CHEMBL511216
PubChem CID: 44223352
Max Phase: Preclinical
Molecular Formula: C23H25N5O
Molecular Weight: 387.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCOc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
Standard InChI: InChI=1S/C23H25N5O/c1-3-27(4-2)13-14-29-21-7-5-18(6-8-21)20-15-25-23-22(16-26-28(23)17-20)19-9-11-24-12-10-19/h5-12,15-17H,3-4,13-14H2,1-2H3
Standard InChI Key: LZKMZSOFBXFMJZ-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: 387.49 | Molecular Weight (Monoisotopic): 387.2059 | AlogP: 4.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.55 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 3.30 | CX LogD: 1.41 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.52 |
| 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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