| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2147149
Max Phase: Preclinical
Molecular Formula: C20H29N5O4
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCC5CCCCC5C4)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H29N5O4/c1-10-15(26)16(27)19(28-10)25-9-22-14-17(21)23-20(24-18(14)25)29-13-7-6-11-4-2-3-5-12(11)8-13/h9-13,15-16,19,26-27H,2-8H2,1H3,(H2,21,23,24)/t10-,11?,12?,13?,15-,16-,19-/m1/s1
Standard InChI Key: PLDIJURDWPNXLW-KPGPGARRSA-N
Associated Targets(non-human)
Streptococcus pneumoniae 31063 Activities
Haemophilus influenzae 8812 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 403.48 | Molecular Weight (Monoisotopic): 403.2220 | AlogP: 1.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 128.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 4.18 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: 1.12 |
References
| 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] |
Source
Source(1):