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ID: ALA5278968
Max Phase: Preclinical
Molecular Formula: C25H26N6O4S
Molecular Weight: 506.59
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1
Standard InChI: InChI=1S/C25H26N6O4S/c1-30(18-6-3-16(4-7-18)25(32)29-33)15-19-13-20-22(36-19)24(31-9-11-35-12-10-31)28-23(27-20)17-5-8-21(34-2)26-14-17/h3-8,13-14,33H,9-12,15H2,1-2H3,(H,29,32)
Standard InChI Key: ZPDSADGKXLOVPB-UHFFFAOYSA-N
Associated Targets(Human)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC10 Tclin Histone deacetylase 10 (801 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 506.59 | Molecular Weight (Monoisotopic): 506.1736 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.94 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.24 | CX Basic pKa: 3.74 | CX LogP: 4.13 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.85 |
References
| 1. Huang J, Chen L, Wu J, Ai D, Zhang JQ, Chen TG, Wang L.. (2022) Targeting the PI3K/AKT/mTOR Signaling Pathway in the Treatment of Human Diseases: Current Status, Trends, and Solutions., 65 (24.0): [PMID:36503229] [10.1021/acs.jmedchem.2c01070] |
Source
Source(1):