| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267797
Max Phase: Preclinical
Molecular Formula: C28H60N10O4
Molecular Weight: 480.75
Associated Items:
Representations
Canonical SMILES: CC(=O)O.CC(=O)O.CC(C)CCC(C)/N=C(N)/N=C(\N)NCCCCCCN/C(N)=N/C(N)=N/C(C)CCC(C)C
Standard InChI: InChI=1S/C24H52N10.2C2H4O2/c1-17(2)11-13-19(5)31-23(27)33-21(25)29-15-9-7-8-10-16-30-22(26)34-24(28)32-20(6)14-12-18(3)4;2*1-2(3)4/h17-20H,7-16H2,1-6H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
Standard InChI Key: NNVYBHHPZRYKQA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 480.75 | Molecular Weight (Monoisotopic): 480.4376 | AlogP: 2.63 | #Rotatable Bonds: 15 |
| 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: 11.65 | CX LogP: 3.45 | CX LogD: -3.86 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.12 | Np Likeness Score: 0.04 |
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):