ID: ALA1976512
Chembl Id: CHEMBL1976512
PubChem CID: 5469429
Max Phase: Preclinical
Molecular Formula: C26H29N3O2
Molecular Weight: 415.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1
Standard InChI: InChI=1S/C26H29N3O2/c1-6-25(30)29-17-21(15-19-7-11-23(12-8-19)27(2)3)26(31)22(18-29)16-20-9-13-24(14-10-20)28(4)5/h6-16H,1,17-18H2,2-5H3/b21-15+,22-16+
Standard InChI Key: KIJSWTZBZRWQNK-YHARCJFQSA-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: 415.54 | Molecular Weight (Monoisotopic): 415.2260 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.98 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -0.27 |
| 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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