ID: ALA2316255
Chembl Id: CHEMBL2316255
PubChem CID: 71562626
Max Phase: Preclinical
Molecular Formula: C26H33N3O6
Molecular Weight: 483.57
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)NCCC(=O)O
Standard InChI: InChI=1S/C26H33N3O6/c1-3-17(2)25(35-16-18-10-6-4-7-11-18)21-23(26(32)27-15-14-20(30)31)28-22(24(21)29(33)34)19-12-8-5-9-13-19/h4-13,17,21-25,28H,3,14-16H2,1-2H3,(H,27,32)(H,30,31)/t17-,21+,22-,23-,24-,25-/m0/s1
Standard InChI Key: NERAQZALGSPGCV-SASYTRDLSA-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: 483.57 | Molecular Weight (Monoisotopic): 483.2369 | AlogP: 3.18 | #Rotatable Bonds: 12 |
| 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: 3.47 | CX Basic pKa: 7.00 | CX LogP: 1.18 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.18 |
| 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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