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ID: ALA1555355
Max Phase: Preclinical
Molecular Formula: C18H17N3O5
Molecular Weight: 355.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
Standard InChI: InChI=1S/C18H17N3O5/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)
Standard InChI Key: YXSQDCUYDOWPHY-UHFFFAOYSA-N
Associated Targets(Human)
NSCLC 640 Activities
NCI-H358 882 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: 355.35 | Molecular Weight (Monoisotopic): 355.1168 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: 1.54 | CX LogP: 2.80 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):