| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA468216
Max Phase: Preclinical
Molecular Formula: C25H22N6
Molecular Weight: 406.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc(N2CCNCC2)c1
Standard InChI: InChI=1S/C25H22N6/c1-2-7-24-22(6-1)21(8-9-27-24)23-16-29-31-17-19(15-28-25(23)31)18-4-3-5-20(14-18)30-12-10-26-11-13-30/h1-9,14-17,26H,10-13H2
Standard InChI Key: OYWSZMCDHQWGRT-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: 406.49 | Molecular Weight (Monoisotopic): 406.1906 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.35 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.88 | CX LogP: 3.68 | CX LogD: 2.19 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.20 |
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):