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ID: ALA2005528
Max Phase: Preclinical
Molecular Formula: C14H14N2O3
Molecular Weight: 258.28
Molecule Type: Small molecule
Associated Items:
ID: ALA2005528
Max Phase: Preclinical
Molecular Formula: C14H14N2O3
Molecular Weight: 258.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O
Standard InChI: InChI=1S/C14H14N2O3/c1-2-19-14(18)8-3-4-11-10(7-8)9-5-6-15-13(17)12(9)16-11/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)
Standard InChI Key: BUMDIHXPDAJSFZ-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 258.28 | Molecular Weight (Monoisotopic): 258.1004 | AlogP: 1.63 | #Rotatable Bonds: 2 |
Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.21 | CX Basic pKa: | CX LogP: 1.47 | CX LogD: 1.47 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: 0.16 |
1. PubChem BioAssay data set, |
Source(1):