| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA210317
Max Phase: Preclinical
Molecular Formula: C30H20ClNO9
Molecular Weight: 573.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/c1cc2c(Cl)c3c(c(O)c2c(O)n1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O
Standard InChI: InChI=1S/C30H20ClNO9/c1-3-4-5-6-11-9-13-16(29(40)32-11)26(37)21-12(22(13)31)7-8-30(21)27(38)19-20(28(30)39)25(36)18-17(24(19)35)14(33)10-15(41-2)23(18)34/h3-6,9-10,35-37H,7-8H2,1-2H3,(H,32,40)/b4-3+,6-5+/t30-/m0/s1
Standard InChI Key: BLIFBEZATKSZCT-MHSJTTIKSA-N
Associated Targets(Human)
Panel (12 tumour cell lines) (42 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: 573.94 | Molecular Weight (Monoisotopic): 573.0827 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 171.32 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.55 | CX Basic pKa: 1.59 | CX LogP: 6.84 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: 1.36 |
References
| 1. Abel U, Simon W, Eckard P, Hansske FG.. (2006) Design and semisynthesis of novel fredericamycin A derivatives with an improved antitumor profile., 16 (12): [PMID:16621542] [10.1016/j.bmcl.2006.03.029] |
Source
Source(1):