| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289724
Max Phase: Preclinical
Molecular Formula: C28H52N10O4
Molecular Weight: 472.69
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CC(=O)O.NC(=N\C1CC2CCC1C2)/N=C(\N)NCCCCCCN/C(N)=N/C(N)=N/C1CC2CCC1C2
Standard InChI: InChI=1S/C24H44N10.2C2H4O2/c25-21(33-23(27)31-19-13-15-5-7-17(19)11-15)29-9-3-1-2-4-10-30-22(26)34-24(28)32-20-14-16-6-8-18(20)12-16;2*1-2(3)4/h15-20H,1-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
Standard InChI Key: MIRKMWHQAPHGLR-UHFFFAOYSA-N
Associated Targets(non-human)
Streptococcus mutans 2687 Activities
Streptococcus sanguinis 314 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Actinomyces viscosus 309 Activities
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Actinomyces naeslundii 215 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 472.69 | Molecular Weight (Monoisotopic): 472.3750 | AlogP: 1.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 177.58 | Molecular Species: BASE | HBA: 2 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.73 | CX LogP: 1.59 | CX LogD: -5.50 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: 0.13 |
References
| 1. Kathuria D, Raul AD, Wanjari P, Bharatam PV.. (2021) Biguanides: Species with versatile therapeutic applications., 219 [PMID:33857729] [10.1016/j.ejmech.2021.113378] |
Source
Source(1):