ID: ALA3121707
Chembl Id: CHEMBL3121707
PubChem CID: 76318037
Max Phase: Preclinical
Molecular Formula: C25H30N4O12
Molecular Weight: 578.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc([N+](=O)[O-])cc1)NCC(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H30N4O12/c30-13-19-22(33)23(34)24(35)25(41-19)40-18(11-26-20(31)9-14-1-5-16(6-2-14)28(36)37)12-27-21(32)10-15-3-7-17(8-4-15)29(38)39/h1-8,18-19,22-25,30,33-35H,9-13H2,(H,26,31)(H,27,32)/t19-,22-,23+,24+,25+/m1/s1
Standard InChI Key: UBIHBPGKTMFBDP-CPSSSWKVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 578.53 | Molecular Weight (Monoisotopic): 578.1860 | AlogP: -1.29 | #Rotatable Bonds: 13 |
| Polar Surface Area: 243.86 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.21 | CX Basic pKa: ┄ | CX LogP: -0.64 | CX LogD: -0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.12 | Np Likeness Score: 0.33 |
| 1. Tomašić T, Hajšek D, Švajger U, Luzar J, Obermajer N, Petit-Haertlein I, Fieschi F, Anderluh M.. (2014) Monovalent mannose-based DC-SIGN antagonists: targeting the hydrophobic groove of the receptor., 75 [PMID:24556146] [10.1016/j.ejmech.2014.01.047] |
| 2. Tomasic T, Rabbani S, Gobec M, Rascan IM, Podlipnik C, Ernst B, Anderluh M. (2014) Branched -d-mannopyranosides: a new class of potent FimH antagonists, 5 (8): [10.1039/C4MD00093E] |
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