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ID: ALA2180704
Max Phase: Preclinical
Molecular Formula: C25H29NO4
Molecular Weight: 407.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 7-Methoxycryptopleurine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCCC1C3
Standard InChI: InChI=1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h10-13,15H,5-9,14H2,1-4H3
Standard InChI Key: LTUGUGXKMMPGRF-UHFFFAOYSA-N
Associated Targets(Human)
NUGC-3 (976 Activities)
SF-268 (49410 Activities)
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MCF7 (126967 Activities)
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NCI-H460 (60772 Activities)
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Associated Targets(non-human)
Transmissible gastroenteritis virus (121 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 407.51 | Molecular Weight (Monoisotopic): 407.2097 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 4.21 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: 0.37 |
References
| 1. Lee YZ, Yang CW, Hsu HY, Qiu YQ, Yeh TK, Chang HY, Chao YS, Lee SJ.. (2012) Synthesis and biological evaluation of tylophorine-derived dibenzoquinolines as orally active agents: exploration of the role of tylophorine e ring on biological activity., 55 (23): [PMID:23167614] [10.1021/jm300705j] |
Source
Source(1):