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ID: ALA3417405
Max Phase: Preclinical
Molecular Formula: C22H20N4O3S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccs3)c2)N=C1C
Standard InChI: InChI=1S/C22H20N4O3S/c1-3-29-19-8-5-4-7-18(19)23-24-21-14(2)25-26(22(21)28)16-11-15(12-17(27)13-16)20-9-6-10-30-20/h4-13,23,27H,3H2,1-2H3/b24-21-
Standard InChI Key: YUPUDWSGAPMILZ-FLFQWRMESA-N
Associated Targets(Human)
Apoptosis regulator BAX 73 Activities
Apoptosis regulator Bcl-X 2604 Activities
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Apoptosis regulator Bcl-2 3787 Activities
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Associated Targets(non-human)
MEF 1005 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.49 | Molecular Weight (Monoisotopic): 420.1256 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.52 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.41 | CX Basic pKa: | CX LogP: 5.32 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.49 |
References
| 1. Stornaiuolo M, La Regina G, Passacantilli S, Grassia G, Coluccia A, La Pietra V, Giustiniano M, Cassese H, Di Maro S, Brancaccio D, Taliani S, Ialenti A, Silvestri R, Martini C, Novellino E, Marinelli L.. (2015) Structure-based lead optimization and biological evaluation of BAX direct activators as novel potential anticancer agents., 58 (5): [PMID:25668341] [10.1021/jm501123r] |
Source
Source(1):