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ID: ALA481447
Max Phase: Preclinical
Molecular Formula: C16H12ClNO3
Molecular Weight: 266.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4.[Cl-]
Standard InChI: InChI=1S/C16H11NO3.ClH/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17;/h3-7H,1-2,8H2;1H
Standard InChI Key: FYVINXPNJCVJEV-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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HOP-92 41141 Activities
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UO-31 46270 Activities
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HL-60 67320 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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K562 73714 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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OVCAR-3 48710 Activities
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HOP-62 47048 Activities
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OVCAR-8 47708 Activities
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U-251 51189 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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NCI-H322M 45589 Activities
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M14 47487 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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EKVX 44102 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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T47D 39041 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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Hs-578T 29457 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
Rhodococcus fascians 54 Activities
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P388 20296 Activities
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Mus musculus 284745 Activities
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Flavobacterium columnare 138 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 266.28 | Molecular Weight (Monoisotopic): 266.0812 | AlogP: 2.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 42.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: -1.82 | CX LogD: -1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 1.72 |
References
| 1. Evidente A, Randazzo G, Surico G, Lavermicocca P, Arrigoni O. (1985) Degradation of Lycorine by Pseudomonas Species Strain ITM 311, 48 (4): [10.1021/np50040a008] |
| 2. PubChem BioAssay data set, |
| 3. Zee-Cheng RK, Yan SJ, Cheng CC.. (1978) Antileukemic activity of ungeremine and related compounds. Preparation of analogues of ungeremine by a practical photochemical reaction., 21 (2): [PMID:621715] [10.1021/jm00200a011] |
| 4. Nair JJ, Wilhelm A, Bonnet SL, van Staden J.. (2017) Antibacterial constituents of the plant family Amaryllidaceae., 27 (22): [PMID:29033234] [10.1016/j.bmcl.2017.09.052] |
Source
Source(2):