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ID: ALA5274641
Chembl Id: CHEMBL5274641
Max Phase: Preclinical
Molecular Formula: C19H17NO4
Molecular Weight: 323.35
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2c(cc3c4c(cc5c(c42)OCO5)CCN3C)c1O
Standard InChI: InChI=1S/C19H17NO4/c1-20-6-5-10-7-15-19(24-9-23-15)17-11-3-4-14(22-2)18(21)12(11)8-13(20)16(10)17/h3-4,7-8,21H,5-6,9H2,1-2H3
Standard InChI Key: LSZJKQJKQSWSEZ-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
HEp-2 (3859 Activities)
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SCL-1 (6 Activities)
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CAL-27 (814 Activities)
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UMSCC1 (87 Activities)
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Detroit 562 (121 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 323.35 | Molecular Weight (Monoisotopic): 323.1158 | AlogP: 3.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.53 | CX Basic pKa: 4.30 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: 1.24 |
References
| 1. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y.. (2021) Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation., 213 [PMID:33454546] [10.1016/j.ejmech.2021.113165] |
Source
Source(1):