| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385580
Max Phase: Preclinical
Molecular Formula: C30H25N5O3S
Molecular Weight: 535.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccccc1)n1cc(-c2cnn3cc(-c4ccc(N5CCOCC5)cc4)cnc23)c2ccccc21
Standard InChI: InChI=1S/C30H25N5O3S/c36-39(37,25-6-2-1-3-7-25)35-21-28(26-8-4-5-9-29(26)35)27-19-32-34-20-23(18-31-30(27)34)22-10-12-24(13-11-22)33-14-16-38-17-15-33/h1-13,18-21H,14-17H2
Standard InChI Key: HTFZHNVRYVCJNW-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: 535.63 | Molecular Weight (Monoisotopic): 535.1678 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.25 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -1.48 |
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):