ID: ALA469054
Chembl Id: CHEMBL469054
Cas Number: 1062368-53-9
PubChem CID: 44577770
Max Phase: Preclinical
Molecular Formula: C28H27N5O
Molecular Weight: 449.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(-c3cnn4cc(-c5ccc(OCCN6CCCCC6)cc5)cnc34)ccnc2c1
Standard InChI: InChI=1S/C28H27N5O/c1-4-14-32(15-5-1)16-17-34-23-10-8-21(9-11-23)22-18-30-28-26(19-31-33(28)20-22)24-12-13-29-27-7-3-2-6-25(24)27/h2-3,6-13,18-20H,1,4-5,14-17H2
Standard InChI Key: PFKQASDUKAZLNG-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: 449.56 | Molecular Weight (Monoisotopic): 449.2216 | AlogP: 5.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.55 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.81 | CX LogP: 4.82 | CX LogD: 3.40 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.23 |
| 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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