ID: ALA511929
Chembl Id: CHEMBL511929
PubChem CID: 44223300
Max Phase: Preclinical
Molecular Formula: C22H15ClN4O
Molecular Weight: 386.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cnc3c(-c4ccnc5cc(Cl)ccc45)cnn3c2)cc1
Standard InChI: InChI=1S/C22H15ClN4O/c1-28-17-5-2-14(3-6-17)15-11-25-22-20(12-26-27(22)13-15)18-8-9-24-21-10-16(23)4-7-19(18)21/h2-13H,1H3
Standard InChI Key: HPPXMLLJSBWQRL-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: 386.84 | Molecular Weight (Monoisotopic): 386.0934 | AlogP: 5.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.60 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.16 |
| 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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