ID: ALA3426428
Chembl Id: CHEMBL3426428
PubChem CID: 136934935
Max Phase: Preclinical
Molecular Formula: C23H28FN5O4S
Molecular Weight: 489.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O
Standard InChI: InChI=1S/C23H28FN5O4S/c1-2-3-18-12-20(24)13-19(23(18)31)14-26-27-22(30)16-29-10-8-28(9-11-29)15-17-4-6-21(7-5-17)34(25,32)33/h2,4-7,12-14,31H,1,3,8-11,15-16H2,(H,27,30)(H2,25,32,33)/b26-14+
Standard InChI Key: HZVPIBIKJJAVIB-VULFUBBASA-N
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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: 489.57 | Molecular Weight (Monoisotopic): 489.1846 | AlogP: 1.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 6.16 | CX LogP: 2.12 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.28 | 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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