ID: ALA3216153
Chembl Id: CHEMBL3216153
PubChem CID: 90664623
Max Phase: Preclinical
Molecular Formula: C30H42Cl2N2O7
Molecular Weight: 540.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.NCCOCCOCCOCCOc1ccc2c(CN3CCC(CO)CC3)cc3cc4c(cc3c2c1)OCO4
Standard InChI: InChI=1S/C30H40N2O7.2ClH/c31-5-8-34-9-10-35-11-12-36-13-14-37-25-1-2-26-24(19-32-6-3-22(20-33)4-7-32)15-23-16-29-30(39-21-38-29)18-27(23)28(26)17-25;;/h1-2,15-18,22,33H,3-14,19-21,31H2;2*1H
Standard InChI Key: QCRVFYCPEKKYMD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 540.66 | Molecular Weight (Monoisotopic): 540.2836 | AlogP: 3.31 | #Rotatable Bonds: 15 |
| Polar Surface Area: 104.87 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.64 | CX LogP: 2.20 | CX LogD: -1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.22 |
| 1. Chen CY, Yang SC, Lee KH, Yang X, Wei LY, Chow LP, Wang TC, Hong TM, Lin JC, Kuan C, Yang PC.. (2014) The antitumor agent PBT-1 directly targets HSP90 and hnRNP A2/B1 and inhibits lung adenocarcinoma growth and metastasis., 57 (3): [PMID:24428777] [10.1021/jm401686b] |
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