ID: ALA468003
Chembl Id: CHEMBL468003
PubChem CID: 44223355
Max Phase: Preclinical
Molecular Formula: C24H25FN6O
Molecular Weight: 432.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccncc5F)cnn4c3)cc2)CC1
Standard InChI: InChI=1S/C24H25FN6O/c1-29-8-10-30(11-9-29)12-13-32-20-4-2-18(3-5-20)19-14-27-24-22(15-28-31(24)17-19)21-6-7-26-16-23(21)25/h2-7,14-17H,8-13H2,1H3
Standard InChI Key: NZQQJFKFNKHJRT-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: 432.50 | Molecular Weight (Monoisotopic): 432.2074 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.84 | CX LogP: 2.58 | CX LogD: 2.01 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.55 |
| 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):
