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ID: ALA5218472
Max Phase: Preclinical
Molecular Formula: C25H22ClN9O3S
Molecular Weight: 564.03
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
Standard InChI: InChI=1S/C25H22ClN9O3S/c26-14-2-1-3-15-18(14)23(37)34(10-12-4-5-17(39-12)22(36)33-38)21(30-15)16-8-25(6-7-25)11-35(16)20-13(9-27)19(28)31-24(29)32-20/h1-5,16,38H,6-8,10-11H2,(H,33,36)(H4,28,29,31,32)/t16-/m0/s1
Standard InChI Key: UBELCIYBIARHIU-INIZCTEOSA-N
Associated Targets(Human)
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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KM12 (47707 Activities)
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HCT-116 (91556 Activities)
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T47D (39041 Activities)
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SU-DHL-6 (338 Activities)
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HUVEC (11049 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 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
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Properties
| Molecular Weight: 564.03 | Molecular Weight (Monoisotopic): 563.1255 | AlogP: 2.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 189.07 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 3.67 | CX LogP: 3.04 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -1.05 |
References
| 1. Li Z, Zhao C, He G, Wang Y, Wang Y, Ma X.. (2022) Identification of PI3K/HDAC Dual-targeted inhibitors with subtype selectivity as potential therapeutic agents against solid Tumors: Building HDAC6 potency in a Quinazolinone-based PI3Kδ-selective template., 73 [PMID:36182802] [10.1016/j.bmc.2022.117028] |
Source
Source(1):