ID: ALA288811
Chembl Id: CHEMBL288811
PubChem CID: 44287084
Max Phase: Preclinical
Molecular Formula: C29H35N3O11
Molecular Weight: 601.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NC(=O)c1ccccc1C(=O)NCC1OC(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(O)C(O)C1O)c1ccccc1
Standard InChI: InChI=1S/C29H35N3O11/c1-15(16-7-3-2-4-8-16)31-28(40)18-10-6-5-9-17(18)27(39)30-14-21-25(37)26(38)24(36)20(43-21)13-22(33)32-19(29(41)42)11-12-23(34)35/h2-10,15,19-21,24-26,36-38H,11-14H2,1H3,(H,30,39)(H,31,40)(H,32,33)(H,34,35)(H,41,42)/t15-,19+,20?,21?,24?,25?,26?/m1/s1
Standard InChI Key: POEUQIKUQWIHOI-SYWIVNIZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 601.61 | Molecular Weight (Monoisotopic): 601.2272 | AlogP: -0.42 | #Rotatable Bonds: 13 |
| Polar Surface Area: 231.82 | Molecular Species: ACID | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.24 | CX Basic pKa: ┄ | CX LogP: -0.90 | CX LogD: -7.54 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.04 |
| 1. Kaila N, Chen L, Thomas BE, Tsao D, Tam S, Bedard PW, Camphausen RT, Alvarez JC, Ullas G.. (2002) Beta-C-mannosides as selectin inhibitors., 45 (8): [PMID:11931610] [10.1021/jm010390f] |
Source(1):
