ID: ALA3143577
Chembl Id: CHEMBL3143577
Cas Number: 101011-02-3
PubChem CID: 3063510
Max Phase: Preclinical
Molecular Formula: C29H53N4O9P
Molecular Weight: 632.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+](CC)(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-]
Standard InChI: InChI=1S/C29H53N4O9P/c1-7-32(8-2,9-3)17-14-15-19-33(10-4,11-5)18-13-12-16-27(34)42-24-20-26(41-25(24)22-40-43(37,38)39)31-21-23(6)28(35)30-29(31)36/h21,24-26H,7-20,22H2,1-6H3,(H-2,30,35,36,37,38,39)/t24-,25+,26+/m0/s1
Standard InChI Key: NPHTVZMGDLIRQS-JIMJEQGWSA-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 632.74 | Molecular Weight (Monoisotopic): 632.3550 | AlogP: 1.57 | #Rotatable Bonds: 20 |
| Polar Surface Area: 162.81 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.23 | CX Basic pKa: ┄ | CX LogP: -5.88 | CX LogD: -1.87 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.10 | Np Likeness Score: 0.45 |
| 1. Chawla RR, Freed JJ, Kappler F, Hampton A.. (1986) Zwitterionic 3'-O-acyl derivatives of thymidine 5'-phosphate as potential sources of intracellular thymidine 5'-phosphate in cells in culture., 29 (5): [PMID:3701790] [10.1021/jm00155a033] |
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