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ID: ALA5203534
Max Phase: Preclinical
Molecular Formula: C31H24O14
Molecular Weight: 620.52
Associated Items:
Representations
Canonical SMILES: CC(=O)Cc1cc2c(c(O)c1C(=O)O)-c1c(c(O)c3oc4c(O[C@@H]5OC(C(=O)O)=C[C@H](O)[C@H]5O)cccc4c(=O)c3c1O)CC2
Standard InChI: InChI=1S/C31H24O14/c1-10(32)7-12-8-11-5-6-13-20(18(11)25(37)19(12)30(41)42)26(38)21-22(34)14-3-2-4-16(27(14)45-28(21)23(13)35)43-31-24(36)15(33)9-17(44-31)29(39)40/h2-4,8-9,15,24,31,33,35-38H,5-7H2,1H3,(H,39,40)(H,41,42)/t15-,24+,31+/m0/s1
Standard InChI Key: ORHBKSSEQWAIQC-CZPJXKIJSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
HEK-293T 167025 Activities
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Associated Targets(non-human)
N2a 708 Activities
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HT-22 3261 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 620.52 | Molecular Weight (Monoisotopic): 620.1166 | AlogP: 2.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 241.49 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.19 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: -3.41 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: 1.65 |
References
| 1. Cheng A, Liu C, Ye W, Huang D, She W, Liu X, Fung CP, Xu N, Suen MC, Ye W, Sung HHY, Williams ID, Zhu G, Qian PY.. (2022) Selective C9orf72 G-Quadruplex-Binding Small Molecules Ameliorate Pathological Signatures of ALS/FTD Models., 65 (19.0): [PMID:36226410] [10.1021/acs.jmedchem.2c00654] |
Source
Source(1):