ID: ALA3426435
Chembl Id: CHEMBL3426435
PubChem CID: 136268306
Max Phase: Preclinical
Molecular Formula: C24H24F4N4O3
Molecular Weight: 492.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O
Standard InChI: InChI=1S/C24H24F4N4O3/c1-2-3-17-12-20(25)13-18(22(17)34)14-29-30-21(33)15-31-8-10-32(11-9-31)23(35)16-4-6-19(7-5-16)24(26,27)28/h2,4-7,12-14,34H,1,3,8-11,15H2,(H,30,33)/b29-14+
Standard InChI Key: QERCUQATCBYISO-IPPBACCNSA-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 |
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| Molecular Weight: 492.47 | Molecular Weight (Monoisotopic): 492.1785 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 4.89 | CX LogP: 3.74 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.71 |
| 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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