| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385589
Max Phase: Preclinical
Molecular Formula: C16H16BrN5
Molecular Weight: 358.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1cnn2cc(-c3ccc(N4CCNCC4)cc3)cnc12
Standard InChI: InChI=1S/C16H16BrN5/c17-15-10-20-22-11-13(9-19-16(15)22)12-1-3-14(4-2-12)21-7-5-18-6-8-21/h1-4,9-11,18H,5-8H2
Standard InChI Key: FDIYMCZJRDDQJK-UHFFFAOYSA-N
Associated Targets(non-human)
Bone morphogenetic protein 4 32 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: 358.24 | Molecular Weight (Monoisotopic): 357.0589 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.46 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 2.64 | CX LogD: 1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.49 |
References
| 1. Engers DW, Frist AY, Lindsley CW, Hong CC, Hopkins CR.. (2013) Synthesis and structure-activity relationships of a novel and selective bone morphogenetic protein receptor (BMP) inhibitor derived from the pyrazolo[1.5-a]pyrimidine scaffold of dorsomorphin: the discovery of ML347 as an ALK2 versus ALK3 selective MLPCN probe., 23 (11): [PMID:23639540] [10.1016/j.bmcl.2013.03.113] |
Source
Source(1):