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ID: ALA4442805
Max Phase: Preclinical
Molecular Formula: C20H12ClFN2O
Molecular Weight: 350.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)c(F)c1
Standard InChI: InChI=1S/C20H12ClFN2O/c21-16-8-6-12(9-17(16)22)18-14-7-5-11-3-1-2-4-13(11)19(14)25-20(24)15(18)10-23/h1-9,18H,24H2
Standard InChI Key: DTMOVDKRYMJNHN-UHFFFAOYSA-N
Associated Targets(Human)
518A2 464 Activities
HT-29 80576 Activities
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A2780 11979 Activities
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Transcriptional activator Myb 26 Activities
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Associated Targets(non-human)
Tubulin 1327 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 350.78 | Molecular Weight (Monoisotopic): 350.0622 | AlogP: 4.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.04 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.68 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.42 |
References
| 1. Schmitt F, Gold M, Rothemund M, Andronache I, Biersack B, Schobert R, Mueller T.. (2019) New naphthopyran analogues of LY290181 as potential tumor vascular-disrupting agents., 163 [PMID:30503940] [10.1016/j.ejmech.2018.11.055] |
| 2. Köhler LHF, Reich S, Yusenko M, Klempnauer KH, Shaikh AH, Ahmed K, Begemann G, Schobert R, Biersack B.. (2022) A New Naphthopyran Derivative Combines c-Myb Inhibition, Microtubule-Targeting Effects, and Antiangiogenic Properties., 13 (11.0): [PMID:36385941] [10.1021/acsmedchemlett.2c00403] |
Source
Source(1):