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ID: ALA2007513
Max Phase: Preclinical
Molecular Formula: C18H18N2O4
Molecular Weight: 326.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN1C(=O)c2c(c(C)n(-c3ccccc3)c2C)C1=O
Standard InChI: InChI=1S/C18H18N2O4/c1-4-24-14(21)10-19-17(22)15-11(2)20(12(3)16(15)18(19)23)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
Standard InChI Key: CVVMDDORQDGEJN-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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NCI/ADR-RES 33767 Activities
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MDA-MB-435 38290 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
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Properties
| Molecular Weight: 326.35 | Molecular Weight (Monoisotopic): 326.1267 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):