| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385577
Max Phase: Preclinical
Molecular Formula: C21H15N3OS
Molecular Weight: 357.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3c(-c4csc5ccccc45)cnn3c2)cc1
Standard InChI: InChI=1S/C21H15N3OS/c1-25-16-8-6-14(7-9-16)15-10-22-21-18(11-23-24(21)12-15)19-13-26-20-5-3-2-4-17(19)20/h2-13H,1H3
Standard InChI Key: OKIMNEZJSJBLJY-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: 357.44 | Molecular Weight (Monoisotopic): 357.0936 | AlogP: 5.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.97 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -1.51 |
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):