ID: ALA4524568
Chembl Id: CHEMBL4524568
PubChem CID: 149448370
Max Phase: Preclinical
Molecular Formula: C27H38N6O2
Molecular Weight: 478.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCCC2)CC3)nc1NC1CCOCC1
Standard InChI: InChI=1S/C27H38N6O2/c1-2-23-26(29-20-11-15-35-16-12-20)32-27(24(31-23)25(28)34)30-21-8-7-18-9-13-33(14-10-19(18)17-21)22-5-3-4-6-22/h7-8,17,20,22H,2-6,9-16H2,1H3,(H2,28,34)(H2,29,30,32)
Standard InChI Key: YXCYDYVOLWUXNB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 478.64 | Molecular Weight (Monoisotopic): 478.3056 | AlogP: 3.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.40 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.25 | CX LogP: 4.59 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -0.80 |
| 1. Wang Y, Xing L, Ji Y, Ye J, Dai Y, Gu W, Ai J, Song Z.. (2019) Discovery of a potent tyrosine kinase AXL inhibitor bearing the 3-((2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)amino)pyrazine core., 29 (6): [PMID:30685094] [10.1016/j.bmcl.2019.01.018] |
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