ID: ALA3426427
Chembl Id: CHEMBL3426427
PubChem CID: 136510232
Max Phase: Preclinical
Molecular Formula: C23H27FN4O2
Molecular Weight: 410.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
Standard InChI: InChI=1S/C23H27FN4O2/c1-2-6-19-13-21(24)14-20(23(19)30)15-25-26-22(29)17-28-11-9-27(10-12-28)16-18-7-4-3-5-8-18/h2-5,7-8,13-15,30H,1,6,9-12,16-17H2,(H,26,29)/b25-15+
Standard InChI Key: LCQLNTVJHYLHFL-MFKUBSTISA-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: 410.49 | Molecular Weight (Monoisotopic): 410.2118 | AlogP: 2.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: 7.15 | CX LogP: 3.28 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.55 |
| 1. Roth HS, Botham RC, Schmid SC, Fan TM, Dirikolu L, Hergenrother PJ.. (2015) Removal of Metabolic Liabilities Enables Development of Derivatives of Procaspase-Activating Compound 1 (PAC-1) with Improved Pharmacokinetics., 58 (9): [PMID:25856364] [10.1021/acs.jmedchem.5b00413] |
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