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ID: ALA5269226
Max Phase: Preclinical
Molecular Formula: C23H25N7O
Molecular Weight: 415.50
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1
Standard InChI: InChI=1S/C23H25N7O/c1-30(2)12-4-10-25-22(31)21-14-17-13-18(6-7-19(17)28-21)27-23-26-11-8-20(29-23)16-5-3-9-24-15-16/h3,5-9,11,13-15,28H,4,10,12H2,1-2H3,(H,25,31)(H,26,27,29)
Standard InChI Key: MVURTVYPVLYLSO-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HepG2 (196354 Activities)
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L02 (4864 Activities)
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Huh-7 (12904 Activities)
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SMMC-7721 (5516 Activities)
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MDA-MB-231 (73002 Activities)
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A549 (127892 Activities)
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NR4A1 Tchem Nuclear receptor subfamily 4 group A member 1 (458 Activities)
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RXRA Tclin Retinoid X receptor alpha (3637 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 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: 415.50 | Molecular Weight (Monoisotopic): 415.2121 | AlogP: 3.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.83 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.83 | CX Basic pKa: 9.30 | CX LogP: 2.16 | CX LogD: 0.26 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.58 |
References
| 1. Qin J, Chen X, Liu W, Chen J, Liu W, Xia Y, Li Z, Li M, Wang S, Yuan Q, Qiu Y, Wu Z, Fang M.. (2022) Discovery of 5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide derivatives as novel anti-cancer agents targeting Nur77., 244 [PMID:36274272] [10.1016/j.ejmech.2022.114849] |
Source
Source(1):