ID: ALA2316254
Chembl Id: CHEMBL2316254
PubChem CID: 11340355
Max Phase: Preclinical
Molecular Formula: C25H31N3O6
Molecular Weight: 469.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)NCC(=O)O
Standard InChI: InChI=1S/C25H31N3O6/c1-3-16(2)24(34-15-17-10-6-4-7-11-17)20-22(25(31)26-14-19(29)30)27-21(23(20)28(32)33)18-12-8-5-9-13-18/h4-13,16,20-24,27H,3,14-15H2,1-2H3,(H,26,31)(H,29,30)/t16-,20+,21-,22-,23-,24-/m0/s1
Standard InChI Key: OHIWWPFGSIMSGH-FRLKXMCISA-N
| 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: 469.54 | Molecular Weight (Monoisotopic): 469.2213 | AlogP: 2.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 130.80 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: 7.00 | CX LogP: 0.94 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.14 |
| 1. San Sebastián E, Zimmerman T, Zubia A, Vara Y, Martin E, Sirockin F, Dejaegere A, Stote RH, Lopez X, Pantoja-Uceda D, Valcárcel M, Mendoza L, Vidal-Vanaclocha F, Cossío FP, Blanco FJ.. (2013) Design, synthesis, and functional evaluation of leukocyte function associated antigen-1 antagonists in early and late stages of cancer development., 56 (3): [PMID:23339734] [10.1021/jm3016848] |
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