| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA513333
Max Phase: Preclinical
Molecular Formula: C22H16N4O
Molecular Weight: 352.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3c(-c4ccc5ncccc5c4)cnn3c2)cc1
Standard InChI: InChI=1S/C22H16N4O/c1-27-19-7-4-15(5-8-19)18-12-24-22-20(13-25-26(22)14-18)16-6-9-21-17(11-16)3-2-10-23-21/h2-14H,1H3
Standard InChI Key: BRVMVUPXOFNQEP-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: 352.40 | Molecular Weight (Monoisotopic): 352.1324 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.34 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.24 |
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):