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ID: ALA1967666
Max Phase: Preclinical
Molecular Formula: C23H23Cl2N3O4
Molecular Weight: 476.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N(CCCl)CCCl)ccc1/C=N/NC(=O)Cc1cc(=O)oc2cc(O)ccc12
Standard InChI: InChI=1S/C23H23Cl2N3O4/c1-15-10-18(28(8-6-24)9-7-25)3-2-16(15)14-26-27-22(30)11-17-12-23(31)32-21-13-19(29)4-5-20(17)21/h2-5,10,12-14,29H,6-9,11H2,1H3,(H,27,30)/b26-14+
Standard InChI Key: WCRKUBGTWMEDDH-VULFUBBASA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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COLO 205 50209 Activities
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Myocilin 24 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: 476.36 | Molecular Weight (Monoisotopic): 475.1066 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.76 | CX Basic pKa: 2.98 | CX LogP: 4.19 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
| 2. Srinivasan B, Tonddast-Navaei S, Skolnick J.. (2017) Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma., 27 (17): [PMID:28739043] [10.1016/j.bmcl.2017.07.035] |
Source
Source(2):