| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA303202
Max Phase: Preclinical
Molecular Formula: C36H43NO15
Molecular Weight: 729.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)C(O)[C@H](C)O1
Standard InChI: InChI=1S/C36H43NO15/c1-16-31(42)21(37-11-6-5-10-25(50-17(2)39)51-18(3)40)12-26(49-16)52-23-14-36(47,24(41)15-38)13-20-28(23)35(46)30-29(33(20)44)32(43)19-8-7-9-22(48-4)27(19)34(30)45/h7-9,16,21,23,25-26,31,37-38,42,44,46-47H,5-6,10-15H2,1-4H3/t16-,21-,23-,26?,31?,36-/m0/s1
Standard InChI Key: RBQJFBGSQDDJKT-SWEXIPIOSA-N
Associated Targets(Human)
L2987 52 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: 729.73 | Molecular Weight (Monoisotopic): 729.2633 | AlogP: 1.25 | #Rotatable Bonds: 13 |
| Polar Surface Area: 244.68 | Molecular Species: BASE | HBA: 16 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 10.08 | CX LogP: 1.42 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.06 | Np Likeness Score: 1.51 |
References
| 1. King HD, Staab AJ, Pham-Kaplita K, Yurgaitis D, Firestone RA, Lasch SJ, Trail PA.. (2003) BR96 conjugates of highly potent anthracyclines., 13 (13): [PMID:12798317] [10.1016/s0960-894x(03)00375-5] |
Source
Source(1):