ID: ALA4865755
Chembl Id: CHEMBL4865755
PubChem CID: 164624099
Max Phase: Preclinical
Molecular Formula: C24H30INO4
Molecular Weight: 396.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCc1ccc(C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1.[I-]
Standard InChI: InChI=1S/C24H30NO4.HI/c1-5-6-16-7-9-17(10-8-16)20(26)14-19-22-18(11-12-25(19,2)3)13-21-23(24(22)27-4)29-15-28-21;/h7-10,13,19H,5-6,11-12,14-15H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: AKGDLQNBODZXNE-UHFFFAOYSA-M
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 396.51 | Molecular Weight (Monoisotopic): 396.2169 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.76 | 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: | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 0.87 |
| 1. Ivanenkov YA, Yu Filyaeva K, Matniyazov RT, Baymiev AK, Baymiev AK, Vladimirova AA, Yamidanov RS, Mavzyutov AR, Zileeva ZR, Zainullina LF, Vakhitova JV, Marina VI, Terentiev VA, Osterman IA, Kartsev VG, Bezrukov DS, Dontsova OA.. (2021) Antibacterial activity of noscapine analogs., 43 [PMID:33892103] [10.1016/j.bmcl.2021.128055] |
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