| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2316248
Max Phase: Preclinical
Molecular Formula: C28H37N3O6
Molecular Weight: 511.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@]1(C)C(=O)NCCCC(=O)O
Standard InChI: InChI=1S/C28H37N3O6/c1-4-19(2)26(37-18-20-12-7-5-8-13-20)23-25(31(35)36)24(21-14-9-6-10-15-21)30-28(23,3)27(34)29-17-11-16-22(32)33/h5-10,12-15,19,23-26,30H,4,11,16-18H2,1-3H3,(H,29,34)(H,32,33)/t19-,23+,24-,25-,26-,28-/m0/s1
Standard InChI Key: YKTQCNRQDSRVTE-PWSGGEEBSA-N
Associated Targets(Human)
Leukocyte adhesion glycoprotein LFA-1 alpha 170 Activities
Integrin alpha-2 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Integrin alpha-L 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 511.62 | Molecular Weight (Monoisotopic): 511.2682 | AlogP: 3.96 | #Rotatable Bonds: 13 |
| 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: 3.73 | CX Basic pKa: 7.06 | CX LogP: 1.91 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -0.08 |
References
| 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
Source(1):