| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469259
Max Phase: Preclinical
Molecular Formula: C25H19N3O3
Molecular Weight: 409.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(-c2ccnc3ccccc23)c2ncc(-c3ccc(OC)cc3)cn12
Standard InChI: InChI=1S/C25H19N3O3/c1-30-18-9-7-16(8-10-18)17-14-27-24-21(13-23(25(29)31-2)28(24)15-17)19-11-12-26-22-6-4-3-5-20(19)22/h3-15H,1-2H3
Standard InChI Key: ODHYIKPFXHOOSS-UHFFFAOYSA-N
Associated Targets(Human)
Bone morphogenetic protein 4 33 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 409.45 | Molecular Weight (Monoisotopic): 409.1426 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.65 |
References
| 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] |
Source
Source(1):