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ID: ALA4879326
Max Phase: Preclinical
Molecular Formula: C20H14F3N3O
Molecular Weight: 369.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)ccc1-c1cc2c(cn1)ncn2-c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C20H14F3N3O/c1-12-8-13(21)2-7-16(12)17-9-19-18(10-24-17)25-11-26(19)14-3-5-15(6-4-14)27-20(22)23/h2-11,20H,1H3
Standard InChI Key: UZMNRNLKNVPBTB-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
OCI-AML-3 139 Activities
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THP-1 11052 Activities
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KG-1 867 Activities
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Kasumi 1 420 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: 369.35 | Molecular Weight (Monoisotopic): 369.1089 | AlogP: 5.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.96 | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.68 |
References
| 1. Josa-Culleré L, Madden KS, Cogswell TJ, Jackson TR, Carter TS, Zhang D, Trevitt G, Davies SG, Vyas P, Wynne GM, Milne TA, Russell AJ.. (2021) A Phenotypic Screen Identifies a Compound Series That Induces Differentiation of Acute Myeloid Leukemia Cells In Vitro and Shows Antitumor Effects In Vivo., 64 (21.0): [PMID:34672555] [10.1021/acs.jmedchem.1c00574] |
Source
Source(1):