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ID: ALA4455923
Max Phase: Preclinical
Molecular Formula: C31H29N9O3
Molecular Weight: 575.63
Molecule Type: Unknown
Associated Items:
ID: ALA4455923
Max Phase: Preclinical
Molecular Formula: C31H29N9O3
Molecular Weight: 575.63
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C31H29N9O3/c1-3-23(36-27-22(16-32)18(2)35-31(33)38-27)28-37-25-11-7-10-24(26(25)30(42)40(28)21-8-5-4-6-9-21)34-17-19-12-14-20(15-13-19)29(41)39-43/h4-15,23,34,43H,3,17H2,1-2H3,(H,39,41)(H3,33,35,36,38)/t23-/m0/s1
Standard InChI Key: OUFOTOLRWBQNQU-QHCPKHFHSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 575.63 | Molecular Weight (Monoisotopic): 575.2393 | AlogP: 4.23 | #Rotatable Bonds: 9 |
Polar Surface Area: 183.87 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 9.05 | CX Basic pKa: 5.52 | CX LogP: 4.10 | CX LogD: 4.09 |
Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: -1.18 |
1. Thakur A, Tawa GJ, Henderson MJ, Danchik C, Liu S, Shah P, Wang AQ, Dunn G, Kabir M, Padilha EC, Xu X, Simeonov A, Kharbanda S, Stone R, Grewal G.. (2020) Design, Synthesis, and Biological Evaluation of Quinazolin-4-one-Based Hydroxamic Acids as Dual PI3K/HDAC Inhibitors., 63 (8): [PMID:32212730] [10.1021/acs.jmedchem.0c00193] |
2. Wang Y, Tortorella M.. (2022) Molecular design of dual inhibitors of PI3K and potential molecular target of cancer for its treatment: A review., 228 [PMID:34894440] [10.1016/j.ejmech.2021.114039] |
3. Bass AKA, El-Zoghbi MS, Nageeb EM, Mohamed MFA, Badr M, Abuo-Rahma GEA.. (2021) Comprehensive review for anticancer hybridized multitargeting HDAC inhibitors., 209 [PMID:33077264] [10.1016/j.ejmech.2020.112904] |
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