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ID: ALA5203666
Max Phase: Preclinical
Molecular Formula: C32H20Na4O16P2
Molecular Weight: 726.48
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(OP(=O)([O-])[O-])c(-c4cc(-c5cc(=O)c6c(O)cc(OP(=O)([O-])[O-])cc6o5)ccc4OC)c3o2)cc1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C32H24O16P2.4Na/c1-43-17-6-3-15(4-7-17)25-13-22(35)31-23(36)14-28(48-50(40,41)42)29(32(31)46-25)19-9-16(5-8-24(19)44-2)26-12-21(34)30-20(33)10-18(11-27(30)45-26)47-49(37,38)39;;;;/h3-14,33,36H,1-2H3,(H2,37,38,39)(H2,40,41,42);;;;/q;4*+1/p-4
Standard InChI Key: FCASCSIEWWUOFG-UHFFFAOYSA-J
Associated Targets(Human)
MCF7 (126967 Activities)
A549 (127892 Activities)
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HCT-116 (91556 Activities)
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K562 (73714 Activities)
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K-562R (114 Activities)
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HUVEC (11049 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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MT-CO1 Tchem Cytochrome c oxidase subunit 1 (42 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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U2OS (164939 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 |
|---|
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: 726.48 | Molecular Weight (Monoisotopic): 726.0540 | AlogP: 5.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 252.86 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 1.45 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: -3.19 |
| Aromatic Rings: 6 | Heavy Atoms: 50 | QED Weighted: 0.10 | Np Likeness Score: 0.92 |
References
| 1. Letribot B, Nascimento M, Cerrato G, Darrigrand R, Salgues V, Renko D, Pruvost A, Alami M, Messaoudi S, Apcher S.. (2022) Biological Investigation of a Water-Soluble Isoginkgetin-Phosphate Analogue, Targeting the Spliceosome with In Vivo Antitumor Activity., 65 (6.0): [PMID:35235336] [10.1021/acs.jmedchem.1c01654] |
Source
Source(1):