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ID: ALA108454
Max Phase: Preclinical
Molecular Formula: C22H21N3O3S
Molecular Weight: 407.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
Standard InChI: InChI=1S/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,25H,3H2,1-2H3,(H,23,24)
Standard InChI Key: SPMXAUDSAYVFOR-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
HeLa (62764 Activities)
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Hs-578T (29457 Activities)
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BT-549 (31254 Activities)
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OVCAR-8 (47708 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 2/homolog 3 (10 Activities)
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STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
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LY6K Tbio Lymphocyte antigen 6K (10 Activities)
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Associated Targets(non-human)
L1210 (27553 Activities)
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Mus sp. (1192 Activities)
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4T1 (1737 Activities)
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E0771 (9 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 407.50 | Molecular Weight (Monoisotopic): 407.1304 | AlogP: 4.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 8.45 | CX LogP: 3.67 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.28 |
References
| 1. Denny WA, Cain BF, Atwell GJ, Hansch C, Panthananickal A, Leo A.. (1982) Potential antitumor agents. 36. Quantitative relationships between experimental antitumor activity, toxicity, and structure for the general class of 9-anilinoacridine antitumor agents., 25 (3): [PMID:7069706] [10.1021/jm00345a015] |
| 2. (2021) Compounds for inhibiting ly6k and methods of using same, |
| 3. Prakash R, Goodlett DW, Varghese S, Andrys J, Gbadamosi FA, Arriaza RH, Patel M, Tiwari PB, Borowski T, Chruszcz M, Shimizu LS, Upadhyay G.. (2023) Development of fluorophore labeled or biotinylated anticancer small molecule NSC243928., 79 [PMID:36680947] [10.1016/j.bmc.2023.117171] |
Source
Source(2):