| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1350393
Max Phase: Preclinical
Molecular Formula: C31H28N4O5
Molecular Weight: 536.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1
Standard InChI: InChI=1S/C31H28N4O5/c1-19(2)29(38)33-22-12-8-11-21(15-22)25-16-31(40-34-25)17-26(28(32)37)35(18-31)30(39)24-14-7-6-13-23(24)27(36)20-9-4-3-5-10-20/h3-15,26H,1,16-18H2,2H3,(H2,32,37)(H,33,38)/t26-,31?/m1/s1
Standard InChI Key: AWMQHPXXIHCPRB-SYQKMTEESA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLB Tchem DNA polymerase beta (23632 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 |
|---|
APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 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 |
|---|
RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI Tchem DNA polymerase iota (116820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLH Tchem DNA polymerase eta (21678 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLK Tbio DNA polymerase kappa (8653 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GMNN Tbio Geminin (128009 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 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)
pfk 6-phospho-1-fructokinase (7870 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphoglycerate kinase, glycosomal (2184 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 536.59 | Molecular Weight (Monoisotopic): 536.2060 | AlogP: 3.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.61 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):