ID: ALA4296683
Chembl Id: CHEMBL4296683
Cas Number: 151276-95-8
PubChem CID: 6440176
Max Phase: Preclinical
Molecular Formula: C28H43N7O7
Molecular Weight: 589.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1[C@@H](O)CO
Standard InChI: InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
Standard InChI Key: LQIPDFIUPOYMPR-BKYURJJWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 589.69 | Molecular Weight (Monoisotopic): 589.3224 | AlogP: 0.42 | #Rotatable Bonds: 17 |
| Polar Surface Area: 214.84 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 4.14 | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.07 | Np Likeness Score: 0.60 |
| 1. Takara K, Tanigawara Y, Komada F, Nishiguchi K, Sakaeda T, Okumura K.. (2000) The novel anticancer drug KRN5500 interacts with, but is hardly transported by, human P-glycoprotein., 91 (1): [PMID:10761713] [10.1111/j.1349-7006.2000.tb00938.x] |
Source(1):
