ID: ALA1975302
Chembl Id: CHEMBL1975302
PubChem CID: 5842258
Max Phase: Preclinical
Molecular Formula: C28H23NO2
Molecular Weight: 405.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2ccccc2)CN(C(=O)/C=C/c2ccccc2)C/C1=C\c1ccccc1
Standard InChI: InChI=1S/C28H23NO2/c30-27(17-16-22-10-4-1-5-11-22)29-20-25(18-23-12-6-2-7-13-23)28(31)26(21-29)19-24-14-8-3-9-15-24/h1-19H,20-21H2/b17-16+,25-18+,26-19+
Standard InChI Key: VWRVRYWIRXZQDO-XWAIBNHXSA-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 |
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| Molecular Weight: 405.50 | Molecular Weight (Monoisotopic): 405.1729 | AlogP: 5.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.14 |
| 1. PubChem BioAssay data set, |
| 2. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
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