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ID: ALA5080049
Max Phase: Preclinical
Molecular Formula: C25H26N4O7S
Molecular Weight: 526.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
Standard InChI: InChI=1S/C25H26N4O7S/c1-15-23-18(5-3-4-6-20(23)30)24(26-15)25(32)27-19-13-17(8-9-21(19)36-2)37(34,35)29-12-11-16(14-29)7-10-22(31)28-33/h7-14,26,33H,3-6H2,1-2H3,(H,27,32)(H,28,31)/b10-7+
Standard InChI Key: DBVNJIZWSYAIOO-JXMROGBWSA-N
Associated Targets(Human)
Bromodomain-containing protein 3 1086 Activities
Bromodomain-containing protein 2 1296 Activities
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HL-60 67320 Activities
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TALL-1 110 Activities
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MOLT-4 49676 Activities
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Bromodomain-containing protein 4 13122 Activities
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Histone deacetylase 6 20808 Activities
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Histone deacetylase 1 10854 Activities
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Bromodomain-containing protein 7 146 Activities
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Histone deacetylase 2 3971 Activities
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Histone deacetylase 3 3654 Activities
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HPBALL 30 Activities
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K562 73714 Activities
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HAL-01 159 Activities
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REH 364 Activities
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Histone deacetylase 6747 Activities
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Molecule Features
| 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 |
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: 526.57 | Molecular Weight (Monoisotopic): 526.1522 | AlogP: 3.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 159.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.55 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: -0.84 |
References
| 1. Schäker-Hübner L, Warstat R, Ahlert H, Mishra P, Kraft FB, Schliehe-Diecks J, Schöler A, Borkhardt A, Breit B, Bhatia S, Hügle M, Günther S, Hansen FK.. (2021) 4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads., 64 (19.0): [PMID:34582215] [10.1021/acs.jmedchem.1c01119] |
Source
Source(1):