| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA467544
Max Phase: Preclinical
Molecular Formula: C29H28N4O
Molecular Weight: 448.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3ccn4cc(-c5ccc(OCCN6CCCCC6)cc5)cnc34)ccnc2c1
Standard InChI: InChI=1S/C29H28N4O/c1-4-15-32(16-5-1)18-19-34-24-10-8-22(9-11-24)23-20-31-29-27(13-17-33(29)21-23)25-12-14-30-28-7-3-2-6-26(25)28/h2-3,6-14,17,20-21H,1,4-5,15-16,18-19H2
Standard InChI Key: OQBUYVIUGHIPDS-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: 448.57 | Molecular Weight (Monoisotopic): 448.2263 | AlogP: 6.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.66 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 4.92 | CX LogD: 3.50 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.05 |
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):