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ID: ALA498436
Max Phase: Preclinical
Molecular Formula: C23H25NO2
Molecular Weight: 347.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCC1(C)C=Cc2c(ccc3c2[nH]c2cc(O)c(C)cc23)O1
Standard InChI: InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3
Standard InChI Key: WWXYBSVWYPHUPZ-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
K562 (73714 Activities)
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MOLT-4 (49676 Activities)
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SR (39847 Activities)
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|---|
A549 (127892 Activities)
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|---|
HOP-62 (47048 Activities)
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|---|
HOP-92 (41141 Activities)
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|---|
NCI-H226 (44470 Activities)
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|---|
NCI-H322M (45589 Activities)
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|---|
NCI-H460 (60772 Activities)
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|---|
NCI-H522 (44358 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DMS-273 (14108 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DLD-1 (17511 Activities)
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|---|
HCC 2998 (41480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 (91556 Activities)
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|---|
HCT-15 (51914 Activities)
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|---|
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KM12 (47707 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KM-20L2 (14967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW-620 (52400 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SF-268 (49410 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SF-539 (44845 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SNB-19 (46794 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SNB-75 (44215 Activities)
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|---|
U-251 (51189 Activities)
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|---|
LOX IMVI (44321 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Malme-3M (44254 Activities)
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|---|
M14 (47487 Activities)
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|---|
M19-MEL (15326 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SK-MEL-2 (46422 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SK-MEL-5 (47095 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
UACC-62 (47335 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
786-0 (47912 Activities)
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|---|
ACHN (49357 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RXF 393 (41971 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SN12C (47755 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TK-10 (45540 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATM Tchem Serine-protein kinase ATM (4198 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
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|---|
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
UO-31 (46270 Activities)
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|---|
HL-60 (67320 Activities)
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|---|
OVCAR-3 (48710 Activities)
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|---|
OVCAR-8 (47708 Activities)
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|---|
OVCAR-5 (45555 Activities)
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|---|
XF498 (12972 Activities)
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|---|
RPMI-8226 (44974 Activities)
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|---|
OVCAR-4 (44535 Activities)
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|---|
SK-OV-3 (52876 Activities)
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|---|
LXFL 529 (14112 Activities)
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|---|
DMS-114 (15429 Activities)
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|---|
IGROV-1 (47897 Activities)
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|---|
SNB-78 (14240 Activities)
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|---|
SK-MEL-28 (48833 Activities)
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|---|
COLO 205 (50209 Activities)
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|---|
GMNN Tbio Geminin (128009 Activities)
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|---|
ATXN2 Tbio Ataxin-2 (54410 Activities)
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|---|
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SNCA Tchem Alpha-synuclein (10960 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Streptococcus (3973 Activities)
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|---|
Streptococcus sp. 'group A' (3417 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rorc Nuclear receptor ROR-gamma (89407 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NS1 Nonstructural protein 1 (33327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FTL Ferritin light chain (43324 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ska Streptokinase A (5805 Activities)
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|---|
Plasmodium falciparum (966862 Activities)
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|---|
Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.46 | Molecular Weight (Monoisotopic): 347.1885 | AlogP: 6.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 2.66 |
References
| 1. Itoigawa M, Kashiwada Y, Ito C, Furukawa H, Tachibana Y, Bastow KF, Lee KH.. (2000) Antitumor agents. 203. Carbazole alkaloid murrayaquinone A and related synthetic carbazolequinones as cytotoxic agents., 63 (7): [PMID:10924160] [10.1021/np000020e] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):