| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385593
Max Phase: Preclinical
Molecular Formula: C25H23N5S
Molecular Weight: 425.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(-c3cnc4c(-c5csc6ccccc56)cnn4c3)cc2)CC1
Standard InChI: InChI=1S/C25H23N5S/c1-28-10-12-29(13-11-28)20-8-6-18(7-9-20)19-14-26-25-22(15-27-30(25)16-19)23-17-31-24-5-3-2-4-21(23)24/h2-9,14-17H,10-13H2,1H3
Standard InChI Key: KLHCLOMLKFTMRO-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: 425.56 | Molecular Weight (Monoisotopic): 425.1674 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.67 | 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: 7.86 | CX LogP: 4.78 | CX LogD: 4.19 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.72 |
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):