| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418093
Max Phase: Preclinical
Molecular Formula: C48H69NO6
Molecular Weight: 756.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1CN(Cc1ccccc1)Cc1ccccc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C
Standard InChI: InChI=1S/C48H69NO6/c1-9-40(46-34(6)28-48(11-3,55-46)42-26-27-47(53,10-2)36(8)54-42)45(52)35(7)43(50)32(4)22-24-39-25-23-33(5)44(51)41(39)31-49(29-37-18-14-12-15-19-37)30-38-20-16-13-17-21-38/h12-21,23,25,32,34-36,40,42-43,46,50-51,53H,9-11,22,24,26-31H2,1-8H3/t32-,34+,35+,36+,40+,42-,43+,46+,47-,48+/m1/s1
Standard InChI Key: DFLXPFCTTCQOKF-CGNXLAJQSA-N
Associated Targets(Human)
MCF7 126967 Activities
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 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 |
|---|
BALB/3T3 534 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: 756.08 | Molecular Weight (Monoisotopic): 755.5125 | AlogP: 9.35 | #Rotatable Bonds: 18 |
| Polar Surface Area: 99.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.26 | CX Basic pKa: 8.05 | CX LogP: 10.44 | CX LogD: 9.92 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.12 | Np Likeness Score: 1.06 |
References
| 1. Huczyński A, Rutkowski J, Borowicz I, Wietrzyk J, Maj E, Brzezinski B.. (2013) One-pot synthesis and cytotoxicity studies of new Mannich base derivatives of polyether antibiotic--lasalocid acid., 23 (18): [PMID:23932361] [10.1016/j.bmcl.2013.07.040] |
Source
Source(1):