ID: ALA2316249
Chembl Id: CHEMBL2316249
PubChem CID: 71562630
Max Phase: Preclinical
Molecular Formula: C28H37N3O6
Molecular Weight: 511.62
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)NCCCCC(=O)O
Standard InChI: InChI=1S/C28H37N3O6/c1-3-19(2)27(37-18-20-12-6-4-7-13-20)23-25(28(34)29-17-11-10-16-22(32)33)30-24(26(23)31(35)36)21-14-8-5-9-15-21/h4-9,12-15,19,23-27,30H,3,10-11,16-18H2,1-2H3,(H,29,34)(H,32,33)/t19-,23+,24-,25-,26-,27-/m0/s1
Standard InChI Key: FDGCHLPWBQJVIA-VZRADHSASA-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: 511.62 | Molecular Weight (Monoisotopic): 511.2682 | AlogP: 3.96 | #Rotatable Bonds: 14 |
| Polar Surface Area: 130.80 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 7.00 | CX LogP: 1.94 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -0.10 |
| 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] |
Source(1):
