ID: ALA467345
Chembl Id: CHEMBL467345
PubChem CID: 44223353
Max Phase: Preclinical
Molecular Formula: C21H14N4O
Molecular Weight: 338.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
Standard InChI: InChI=1S/C21H14N4O/c26-16-7-5-14(6-8-16)15-11-23-21-19(12-24-25(21)13-15)17-9-10-22-20-4-2-1-3-18(17)20/h1-13,26H
Standard InChI Key: YHXFDNMJUSQSPP-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: 338.37 | Molecular Weight (Monoisotopic): 338.1168 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: 3.45 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.79 |
| 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] |
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