ID: ALA2316247
Chembl Id: CHEMBL2316247
PubChem CID: 71562628
Max Phase: Preclinical
Molecular Formula: C27H35N3O6
Molecular Weight: 497.59
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)NCCCC(=O)O
Standard InChI: InChI=1S/C27H35N3O6/c1-3-18(2)26(36-17-19-11-6-4-7-12-19)22-24(27(33)28-16-10-15-21(31)32)29-23(25(22)30(34)35)20-13-8-5-9-14-20/h4-9,11-14,18,22-26,29H,3,10,15-17H2,1-2H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,26-/m0/s1
Standard InChI Key: QVOCABMFVYARMW-BAWNTXPRSA-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: 497.59 | Molecular Weight (Monoisotopic): 497.2526 | AlogP: 3.57 | #Rotatable Bonds: 13 |
| 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: 3.65 | CX Basic pKa: 7.00 | CX LogP: 1.48 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.15 |
| 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):
