| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA74711
Max Phase: Preclinical
Molecular Formula: C18H15N7O5S3
Molecular Weight: 505.56
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LY-235879
Synonyms from Alternative Forms(1):
Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc(C#N)s3)CC[C@H]12)c1csc(N)n1
Standard InChI: InChI=1S/C18H15N7O5S3/c1-30-24-11(8-6-31-17(20)22-8)14(26)23-12-9-2-3-10(13(16(28)29)25(9)15(12)27)33-18-21-5-7(4-19)32-18/h5-6,9,12H,2-3H2,1H3,(H2,20,22)(H,23,26)(H,28,29)/b24-11-/t9-,12+/m1/s1
Standard InChI Key: ZKHLLBAMLUXUDA-XBPCMBKNSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Streptococcus pneumoniae 31063 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Haemophilus influenzae 8812 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella aerogenes 4963 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Clostridioides difficile 2968 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Clostridium perfringens 1165 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Clostridium septicum 114 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Anaerococcus prevotii 218 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peptostreptococcus anaerobius 347 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cutibacterium acnes 887 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacteroides fragilis 1445 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacteroides thetaiotaomicron 562 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Prevotella melaninogenica 262 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phocaeicola vulgatus 440 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Eikenella corrodens 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusobacterium necrophorum 183 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: 505.56 | Molecular Weight (Monoisotopic): 505.0297 | AlogP: 0.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 183.89 | Molecular Species: ACID | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.01 | CX Basic pKa: 3.30 | CX LogP: -0.84 | CX LogD: -2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.40 |
References
| 1. Ternansky RJ, Jordan CL, Eudaly JA, Kasher JS.. (1993) Synthesis and anaerobic activity of novel 1-carba-1-dethiacephalosporins., 36 (16): [PMID:8360877] [10.1021/jm00068a009] |
Source
Source(1):