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ID: ALA263972
Max Phase: Preclinical
Molecular Formula: C40H48Br2N4O4
Molecular Weight: 648.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
Standard InChI: InChI=1S/C40H48N4O4.2BrH/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48;;/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3;2*1H/q+2;;/p-2
Standard InChI Key: PTVCYHXWKZIOKB-UHFFFAOYSA-L
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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|---|
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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|---|
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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|---|
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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|---|
BLM Tchem Bloom syndrome protein (4248 Activities)
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|---|
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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|---|
POLB Tchem DNA polymerase beta (23632 Activities)
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|---|
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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|---|
HK1 Tchem Hexokinase type I (266 Activities)
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|---|
HKDC1 Tbio Putative hexokinase HKDC1 (676 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 |
|---|
POLI Tchem DNA polymerase iota (116820 Activities)
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|---|
POLH Tchem DNA polymerase eta (21678 Activities)
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|---|
POLK Tbio DNA polymerase kappa (8653 Activities)
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|---|
SN12C (47755 Activities)
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|---|
MDA-N (28205 Activities)
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|---|
NCI-H23 (49055 Activities)
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ACHN (49357 Activities)
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|---|
UO-31 (46270 Activities)
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|---|
HOP-92 (41141 Activities)
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|---|
HL-60 (67320 Activities)
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|---|
SF-539 (44845 Activities)
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|---|
DU-145 (51482 Activities)
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|---|
SK-MEL-5 (47095 Activities)
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|---|
Malme-3M (44254 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 (73714 Activities)
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|---|
A498 (42825 Activities)
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OVCAR-3 (48710 Activities)
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MOLT-4 (49676 Activities)
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NCI/ADR-RES (33767 Activities)
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U-251 (51189 Activities)
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OVCAR-8 (47708 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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TK-10 (45540 Activities)
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SR (39847 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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|---|
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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A549 (127892 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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SF-268 (49410 Activities)
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MCF7 (126967 Activities)
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EKVX (44102 Activities)
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PC-3 (62116 Activities)
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|---|
SK-OV-3 (52876 Activities)
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T47D (39041 Activities)
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UACC-62 (47335 Activities)
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NCI-H460 (60772 Activities)
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CAKI-1 (44928 Activities)
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MDA-MB-435 (38290 Activities)
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SF-295 (48000 Activities)
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|---|
IGROV-1 (47897 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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|---|
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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|---|
WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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|---|
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
CHRM2 Muscarinic acetylcholine receptor M2 (449 Activities)
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|---|
Plasmodium falciparum (966862 Activities)
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|---|
FTL Ferritin light chain (43324 Activities)
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|---|
Cruzipain (33337 Activities)
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|---|
Impa1 Inositol monophosphatase 1 (16203 Activities)
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|---|
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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|---|
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 648.85 | Molecular Weight (Monoisotopic): 648.3665 | AlogP: 6.38 | #Rotatable Bonds: 15 |
| Polar Surface Area: 74.76 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.06 | CX LogD: -3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.09 | Np Likeness Score: -0.14 |
References
| 1. Muth M, Bender W, Scharfenstein O, Holzgrabe U, Balatkova E, Tränkle C, Mohr K.. (2003) Systematic development of high affinity bis(ammonio)alkane-type allosteric enhancers of muscarinic ligand binding., 46 (6): [PMID:12620079] [10.1021/jm021017q] |
| 2. Tischer M, Sologub L, Pradel G, Holzgrabe U.. (2010) The bisnaphthalimides as new active lead compounds against Plasmodium falciparum., 18 (9): [PMID:20382538] [10.1016/j.bmc.2010.03.067] |
| 3. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ.. (2009) Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum., 5 (10): [PMID:19734910] [10.1038/nchembio.215] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
Source
Source(2):