| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202596
Max Phase: Preclinical
Molecular Formula: C33H44Cl2N2O7
Molecular Weight: 578.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCC(N5CCCCC5)CC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl.Cl
Standard InChI: InChI=1S/C33H42N2O7.2ClH/c1-38-28-14-20(15-29(39-2)32(28)36)30-24-17-27-26(41-19-42-27)16-23(24)22(25-18-40-33(37)31(25)30)8-13-34-11-6-21(7-12-34)35-9-4-3-5-10-35;;/h14-17,21-22,25,30-31,36H,3-13,18-19H2,1-2H3;2*1H/t22-,25?,30-,31+;;/m1../s1
Standard InChI Key: HJXQQSDPUWLRCP-BSRRPKCSSA-N
Associated Targets(Human)
SBC-3 (23 Activities)
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Homo sapiens (32628 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ACHN (49357 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
COLO 320DM (191 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
P388 (20296 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TUBB2B Tubulin (2175 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L1210 (27553 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lewis lung carcinoma cell line (1243 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: 578.71 | Molecular Weight (Monoisotopic): 578.2992 | AlogP: 4.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.93 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.26 | CX Basic pKa: 10.14 | CX LogP: 2.56 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.48 | Np Likeness Score: 0.53 |
References
| 1. Terada T, Fujimoto K, Nomura M, Yamashita J, Wierzba K, Yamazaki R, Shibata J, Sugimoto Y, Yamada Y, Kobunai T.. (1993) Antitumor agents. 3. Synthesis and biological activity of 4 beta-alkyl derivatives containing hydroxy, amino, and amido groups of 4'-O-demethyl-4-desoxypodophyllotoxin as antitumor agents., 36 (12): [PMID:8389875] [10.1021/jm00064a002] |
Source
Source(1):