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ID: ALA5083849
Max Phase: Preclinical
Molecular Formula: C29H40N4O8S
Molecular Weight: 604.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2
Standard InChI: InChI=1S/C29H40N4O8S/c1-20-27-22(9-6-7-10-24(27)34)28(30-20)29(36)31-23-19-21(42(38,39)33-14-17-40-18-15-33)12-13-25(23)41-16-8-4-2-3-5-11-26(35)32-37/h12-13,19,30,37H,2-11,14-18H2,1H3,(H,31,36)(H,32,35)
Standard InChI Key: AWVPNUWHMBPXOU-UHFFFAOYSA-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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Associated Targets(non-human)
Danio rerio 3092 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: 604.73 | Molecular Weight (Monoisotopic): 604.2567 | AlogP: 3.73 | #Rotatable Bonds: 13 |
| Polar Surface Area: 167.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: -1.25 |
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):