ID: ALA469055
Chembl Id: CHEMBL469055
PubChem CID: 44223354
Max Phase: Preclinical
Molecular Formula: C21H14N4
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
Standard InChI: InChI=1S/C21H14N4/c1-2-6-15(7-3-1)16-12-23-21-19(13-24-25(21)14-16)17-10-11-22-20-9-5-4-8-18(17)20/h1-14H
Standard InChI Key: QBSQJJUIEKBBLE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 322.37 | Molecular Weight (Monoisotopic): 322.1218 | AlogP: 4.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.45 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.06 |
| 1. Cuny GD, Yu PB, Laha JK, Xing X, Liu JF, Lai CS, Deng DY, Sachidanandan C, Bloch KD, Peterson RT.. (2008) Structure-activity relationship study of bone morphogenetic protein (BMP) signaling inhibitors., 18 (15): [PMID:18621530] [10.1016/j.bmcl.2008.06.052] |
Source(1):
