| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA609685
Max Phase: Preclinical
Molecular Formula: C16H10ClFN4O4
Molecular Weight: 340.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1c2ccc(F)cc2cc2[n-]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c21.Cl
Standard InChI: InChI=1S/C16H9FN4O4.ClH/c1-19-13-3-2-9(17)4-8(13)5-12-16(19)11-6-10(20(22)23)7-14(21(24)25)15(11)18-12;/h2-7H,1H3;1H
Standard InChI Key: IPXFVAWEEIITDJ-UHFFFAOYSA-N
Associated Targets(Human)
RT-112 346 Activities
Quinone reductase 1 1746 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 340.27 | Molecular Weight (Monoisotopic): 340.0608 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.26 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.91 | CX Basic pKa: | CX LogP: -1.00 | CX LogD: -1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -0.71 |
References
| 1. Seville S, Phillips RM, Shnyder SD, Wright CW.. (2007) Synthesis of cryptolepine analogues as potential bioreducible anticancer agents., 15 (19): [PMID:17643990] [10.1016/j.bmc.2007.06.062] |
Source
Source(1):