ID: ALA229131
Chembl Id: CHEMBL229131
PubChem CID: 44424124
Max Phase: Preclinical
Molecular Formula: C31H48N8O12
Molecular Weight: 724.77
Molecule Type: Protein
Associated Items:
Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C31H48N8O12/c32-10-2-1-3-20(34-28(46)23(16-40)37-29(47)24(17-41)38-31(50)39-11-13-51-14-12-39)26(44)36-22(15-18-4-6-19(42)7-5-18)27(45)35-21(30(48)49)8-9-25(33)43/h4-7,20-24,40-42H,1-3,8-17,32H2,(H2,33,43)(H,34,46)(H,35,45)(H,36,44)(H,37,47)(H,38,50)(H,48,49)/t20-,21-,22-,23-,24-/m0/s1
Standard InChI Key: YVAOYKFOIXNHKW-LSBAASHUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 724.77 | Molecular Weight (Monoisotopic): 724.3392 | AlogP: -4.25 | #Rotatable Bonds: 21 |
| Polar Surface Area: 325.07 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 16.68 | CX LogP: -7.31 | CX LogD: -7.31 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.05 | Np Likeness Score: -0.09 |
| 1. Kumar SK, Williams SA, Isaacs JT, Denmeade SR, Khan SR.. (2007) Modulating paclitaxel bioavailability for targeting prostate cancer., 15 (14): [PMID:17502149] [10.1016/j.bmc.2007.04.029] |
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