ID: ALA2147151
Chembl Id: CHEMBL2147151
PubChem CID: 71458237
Max Phase: Preclinical
Molecular Formula: C20H29N5O5
Molecular Weight: 419.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(OC2CCC3CCCCC3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H29N5O5/c21-17-14-18(25(9-22-14)19-16(28)15(27)13(8-26)30-19)24-20(23-17)29-12-6-5-10-3-1-2-4-11(10)7-12/h9-13,15-16,19,26-28H,1-8H2,(H2,21,23,24)/t10?,11?,12?,13-,15-,16-,19-/m1/s1
Standard InChI Key: JJPNRROKYQTWDX-ZXRVYSIVSA-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 |
|---|
| Molecular Weight: 419.48 | Molecular Weight (Monoisotopic): 419.2169 | AlogP: 0.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 148.77 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.18 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: 1.18 |
| 1. Buurman ET, Laganas VA, Liu CF, Manchester JI.. (2012) Antimicrobial Activity of Adenine-Based Inhibitors of NAD(+)-Dependent DNA Ligase., 3 (8): [PMID:24900527] [10.1021/ml300169x] |
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