ID: ALA4581972
Chembl Id: CHEMBL4581972
PubChem CID: 155561169
Max Phase: Preclinical
Molecular Formula: C25H34N6O2
Molecular Weight: 450.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CC2)CC3)nc1NC1CCOCC1
Standard InChI: InChI=1S/C25H34N6O2/c1-2-21-24(27-18-9-13-33-14-10-18)30-25(22(29-21)23(26)32)28-19-4-3-16-7-11-31(20-5-6-20)12-8-17(16)15-19/h3-4,15,18,20H,2,5-14H2,1H3,(H2,26,32)(H2,27,28,30)
Standard InChI Key: MPWQARZLUHZHMX-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: 450.59 | Molecular Weight (Monoisotopic): 450.2743 | AlogP: 3.04 | #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: 9.32 | CX LogP: 3.70 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.84 |
| 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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