| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA401194
Max Phase: Preclinical
Molecular Formula: C79H135N11O46S
Molecular Weight: 2007.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)CCN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
Standard InChI: InChI=1S/C79H135N11O46S/c80-45(97)9-11-85(12-18-125-73-67(118)61(112)55(106)38(30-91)131-73)49(101)25-87(14-20-127-75-69(120)63(114)57(108)40(32-93)133-75)51(103)27-89(16-22-129-77-71(122)65(116)59(110)42(34-95)135-77)53(105)29-90(17-23-130-78-72(123)66(117)60(111)43(35-96)136-78)52(104)28-88(15-21-128-76-70(121)64(115)58(109)41(33-94)134-76)50(102)26-86(13-19-126-74-68(119)62(113)56(107)39(31-92)132-74)48(100)24-82-47(99)7-2-1-5-10-81-46(98)8-4-3-6-44-54-37(36-137-44)83-79(124)84-54/h37-44,54-78,91-96,106-123H,1-36H2,(H2,80,97)(H,81,98)(H,82,99)(H2,83,84,124)/t37-,38+,39+,40+,41+,42+,43+,44?,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
Standard InChI Key: HANUTFAETYFWTH-UGBBJDRSSA-N
Associated Targets(non-human)
Concanavalin-A 12 Activities
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: 2007.05 | Molecular Weight (Monoisotopic): 2005.8283 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Yuasa H, Honma H, Hashimoto H, Tsunooka M, Kojima-Aikawa K.. (2007) Pentamer is the minimum structure for oligomannosylpeptoids to bind to concanavalin A., 17 (18): [PMID:17689075] [10.1016/j.bmcl.2006.12.075] |
Source
Source(1):