| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385585
Max Phase: Preclinical
Molecular Formula: C24H20N4OS
Molecular Weight: 412.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)csc2c1
Standard InChI: InChI=1S/C24H20N4OS/c1-2-4-23-20(3-1)22(16-30-23)21-14-26-28-15-18(13-25-24(21)28)17-5-7-19(8-6-17)27-9-11-29-12-10-27/h1-8,13-16H,9-12H2
Standard InChI Key: BRTTWVQRKMPQGY-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: 412.52 | Molecular Weight (Monoisotopic): 412.1358 | AlogP: 5.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.25 | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.84 |
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):