| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201777
Max Phase: Preclinical
Molecular Formula: C28H28N4O3
Molecular Weight: 468.56
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCCn2c3c(c4ccccc42)C(=O)c2c[n+]([O-])c4ccccc4c2C3=O)CC1
Standard InChI: InChI=1S/C28H28N4O3/c1-29-14-16-30(17-15-29)12-6-7-13-31-22-10-4-2-8-19(22)25-26(31)28(34)24-20-9-3-5-11-23(20)32(35)18-21(24)27(25)33/h2-5,8-11,18H,6-7,12-17H2,1H3
Standard InChI Key: HFFXLSRLYVSWTQ-UHFFFAOYSA-N
Associated Targets(Human)
SH-SY5Y (11521 Activities)
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A-375 (9258 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L02 (4864 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK-293T (167025 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TOP1 Tclin DNA topoisomerase I (7553 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TOP2A Tclin DNA topoisomerase II alpha (6317 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: | 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: 468.56 | Molecular Weight (Monoisotopic): 468.2161 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 2.66 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -0.12 |
References
| 1. Yang X, Wang ZP, Xiang S, Wang D, Zhao Y, Luo D, Qiu Y, Huang C, Guo J, Dai Y, Zhang SL, He Y.. (2022) Optimization of the Natural Product Calothrixin A to Discover Novel Dual Topoisomerase I and II Inhibitors with Improved Anticancer Activity., 65 (11.0): [PMID:35612499] [10.1021/acs.jmedchem.2c00615] |
Source
Source(1):