ID: ALA2447945
Max Phase: Preclinical
Molecular Formula: C28H40N9O15PS
Molecular Weight: 805.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC.N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C18H24N5O8P.C10H16N4O7S/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t10-,14-,15-,18-;5-,6-/m10/s1
Standard InChI Key: VWXRAEMTEXTLKE-NKZJRAIPSA-N
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: 805.72 | Molecular Weight (Monoisotopic): 805.2102 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Unpublished dataset, |
Source
Source(1):