| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA210937
Max Phase: Preclinical
Molecular Formula: C35H52O7
Molecular Weight: 584.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C(C)C1(C)C
Standard InChI: InChI=1S/C35H52O7/c1-10-28(14-15-30-35(8,9)26(6)20-32(39)42-30)17-22(2)12-11-13-23(3)18-29(21-36)34(41)27(7)33(40)25(5)16-24(4)19-31(37)38/h11,13-15,17-20,22,25,27,29-30,33,36,40H,10,12,16,21H2,1-9H3,(H,37,38)/b13-11+,15-14+,23-18+,24-19+,28-17-/t22-,25+,27+,29+,30+,33-/m1/s1
Standard InChI Key: XXPBZIZZROFNAV-FQWKGNFQSA-N
Associated Targets(Human)
HPAC 93 Activities
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: 584.79 | Molecular Weight (Monoisotopic): 584.3713 | AlogP: 6.54 | #Rotatable Bonds: 16 |
| Polar Surface Area: 121.13 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.38 | CX Basic pKa: | CX LogP: 6.92 | CX LogD: 4.01 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.11 | Np Likeness Score: 2.14 |
References
| 1. Ando R, Amano Y, Nakamura H, Arai N, Kuwajima I.. (2006) Design, synthesis, and evaluation of novel kazusamycin A derivatives as potent antitumor agents., 16 (12): [PMID:16617017] [10.1016/j.bmcl.2006.03.056] |
Source
Source(1):