| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA42391
Max Phase: Preclinical
Molecular Formula: C31H53NO9
Molecular Weight: 583.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O
Standard InChI: InChI=1S/C31H53NO9/c1-9-21-14-18(4)23(34)12-11-17(3)13-22(16-33)25(10-2)40-26(36)15-24(35)19(5)30(21)41-31-29(38)27(32(7)8)28(37)20(6)39-31/h11-13,18-22,24-25,27-31,33,35,37-38H,9-10,14-16H2,1-8H3/b12-11+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1
Standard InChI Key: AEEUCDDHSDVQCD-CRGCSIJASA-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 pyogenes 16140 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 |
|---|
Enterococcus faecium 13803 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 |
|---|
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 |
|---|
Collinsella aerofaciens 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peptoniphilus asaccharolyticus 368 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 20 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 |
|---|
Chlamydia trachomatis 699 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 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: 583.76 | Molecular Weight (Monoisotopic): 583.3720 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.99 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 7.94 | CX LogP: 2.78 | CX LogD: 2.13 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.34 | Np Likeness Score: 1.98 |
References
| 1. Kirst HA, Toth JE, Debono M, Willard KE, Truedell BA, Ott JL, Counter FT, Felty-Duckworth AM, Pekarek RS.. (1988) Synthesis and evaluation of tylosin-related macrolides modified at the aldehyde function: a new series of orally effective antibiotics., 31 (8): [PMID:3398001] [10.1021/jm00403a025] |
Source
Source(1):