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ID: ALA5204586
Max Phase: Preclinical
Molecular Formula: C27H21N7
Molecular Weight: 443.51
Associated Items:
Representations
Canonical SMILES: Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
Standard InChI: InChI=1S/C27H21N7/c1-16-33-23-14-30-22-6-4-17(19-10-18-8-9-29-26(18)32-12-19)11-21(22)25(23)34(16)20-5-7-24(31-13-20)27(2,3)15-28/h4-14H,1-3H3,(H,29,32)
Standard InChI Key: JDUUUKXVZOZLSS-UHFFFAOYSA-N
Associated Targets(Human)
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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PRKDC Tchem DNA-dependent protein kinase (1929 Activities)
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HT-29 (80576 Activities)
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HCT-15 (51914 Activities)
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NCI-H3122 (436 Activities)
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HeLa (62764 Activities)
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SW-620 (52400 Activities)
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NCI-H446 (443 Activities)
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L02 (4864 Activities)
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Associated Targets(non-human)
Mtor Serine/threonine-protein kinase mTOR (45 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: 443.51 | Molecular Weight (Monoisotopic): 443.1858 | AlogP: 5.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.08 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.99 |
References
| 1. Yang J, Liu Y, Lan S, Yu S, Ma X, Luo D, Shan H, Zhong X, Yan G, Li R.. (2022) Discovery of 2-Methyl-2-(4-(2-methyl-8-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1H-naphtho[1,2-d]imidazol-1-yl)phenyl)propanenitrile as a Novel PI3K/mTOR Inhibitor with Enhanced Antitumor Efficacy In Vitro and In Vivo., 65 (19.0): [PMID:36191148] [10.1021/acs.jmedchem.2c00572] |
Source
Source(1):