ID: ALA172017
Chembl Id: CHEMBL172017
Cas Number: 241470-31-5
PubChem CID: 10317739
Max Phase: Preclinical
Molecular Formula: C17H13F3N2O3S
Molecular Weight: 233.29
Molecule Type: Small molecule
Associated Items:
Synonyms: 5-N-Methylquindolinium Triflate | 5-methyl-10H-indolo[3,2-b]quinolin-5-ium; trifluoromethanesulfonate|CHEMBL172017|5-N-Methylquindolinium Triflate|HYOKZJAQCIHROV-UHFFFAOYSA-N|Cryptolepine trifloromethylsulfonate|5-Methyl-10H-indolo[3,2-b]quinolin-5-ium trifluoromethanesulfonate|241470-31-5
Canonical SMILES: C[n+]1c2ccccc2cc2[nH]c3ccccc3c21.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C16H12N2.CHF3O3S/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)
Standard InChI Key: HYOKZJAQCIHROV-UHFFFAOYSA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 233.29 | Molecular Weight (Monoisotopic): 233.1073 | AlogP: 3.30 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.16 | CX Basic pKa: ┄ | CX LogP: -1.02 | CX LogD: -1.03 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: 0.73 |
| 1. Arzel E, Rocca P, Grellier P, Labaeïd M, Frappier F, Guéritte F, Gaspard C, Marsais F, Godard A, Quéguiner G.. (2001) New synthesis of benzo-delta-carbolines, cryptolepines, and their salts: in vitro cytotoxic, antiplasmodial, and antitrypanosomal activities of delta-carbolines, benzo-delta-carbolines, and cryptolepines., 44 (6): [PMID:11300877] [10.1021/jm0010419] |
| 2. Yang SW, Abdel-Kader M, Malone S, Werkhoven MC, Wisse JH, Bursuker I, Neddermann K, Fairchild C, Raventos-Suarez C, Menendez AT, Lane K, Kingston DG.. (1999) Synthesis and biological evaluation of analogues of cryptolepine, an alkaloid isolated from the Suriname rainforest., 62 (7): [PMID:10425120] [10.1021/np990035g] |
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