ID: ALA476487
Chembl Id: CHEMBL476487
PubChem CID: 454233
Max Phase: Preclinical
Molecular Formula: C14H13NO6
Molecular Weight: 291.26
Molecule Type: Small molecule
Associated Items:
Synonyms: 7-Deoxyisonarciclasine | 7-Deoxyisonarciclasine|CHEMBL476487|(2S,3R,4S)-2,3,4-trihydroxy-2,3,4,5-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Canonical SMILES: O=c1[nH]c2c(c3cc4c(cc13)OCO4)C[C@H](O)[C@@H](O)[C@H]2O
Standard InChI: InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h2-3,8,12-13,16-18H,1,4H2,(H,15,19)/t8-,12+,13-/m0/s1
Standard InChI Key: WUIRXRZETQZVRK-CKLFPEKLSA-N
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| Natural Product: Yes | 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: 291.26 | Molecular Weight (Monoisotopic): 291.0743 | AlogP: -0.43 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 112.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.68 | CX Basic pKa: ┄ | CX LogP: -1.27 | CX LogD: -1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: 1.38 |
| 1. Gabrielsen B, Monath TP, Huggins JW, Kefauver DF, Pettit GR, Groszek G, Hollingshead M, Kirsi JJ, Shannon WM, Schubert EM.. (1992) Antiviral (RNA) activity of selected Amaryllidaceae isoquinoline constituents and synthesis of related substances., 55 (11): [PMID:1336040] [10.1021/np50089a003] |
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