ID: ALA3580438
Chembl Id: CHEMBL3580438
Cas Number: 1638957-17-1
PubChem CID: 73099418
Max Phase: Preclinical
Molecular Formula: C26H29N5O2
Molecular Weight: 443.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C26H29N5O2/c32-24(23-8-7-21-5-1-2-6-22(21)16-23)28-12-15-30-13-9-26(10-14-30)25(33)29-19-31(26)18-20-4-3-11-27-17-20/h1-8,11,16-17H,9-10,12-15,18-19H2,(H,28,32)(H,29,33)
Standard InChI Key: VBJYNYMKFQGJCH-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 443.55 | Molecular Weight (Monoisotopic): 443.2321 | AlogP: 2.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.56 | CX Basic pKa: 7.74 | CX LogP: 1.65 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -1.09 |
| 1. Waterson AG, Scott SA, Kett NR, Blobaum AL, Alex Brown H, Lindsley CW.. (2018) Isoform selective PLD inhibition by novel, chiral 2,8-diazaspiro[4.5]decan-1-one derivatives., 28 (23-24): [PMID:30528979] [10.1016/j.bmcl.2018.10.033] |
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