| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385588
Max Phase: Preclinical
Molecular Formula: C21H19ClN6
Molecular Weight: 390.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
Standard InChI: InChI=1S/C21H19ClN6/c22-20-11-16(5-6-24-20)19-13-26-28-14-17(12-25-21(19)28)15-1-3-18(4-2-15)27-9-7-23-8-10-27/h1-6,11-14,23H,7-10H2
Standard InChI Key: HYXWNQUIORDRPW-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: 390.88 | Molecular Weight (Monoisotopic): 390.1360 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.35 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.87 | CX LogP: 3.13 | CX LogD: 1.65 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | 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):