ID: ALA2316253
Chembl Id: CHEMBL2316253
PubChem CID: 71562758
Max Phase: Preclinical
Molecular Formula: C29H38N4O7
Molecular Weight: 554.64
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(=O)CN)[C@]1(C)C(=O)NCCC(=O)O
Standard InChI: InChI=1S/C29H38N4O7/c1-4-19(2)27(40-18-20-11-7-5-8-12-20)24-26(33(38)39)25(21-13-9-6-10-14-21)32(22(34)17-30)29(24,3)28(37)31-16-15-23(35)36/h5-14,19,24-27H,4,15-18,30H2,1-3H3,(H,31,37)(H,35,36)/t19-,24+,25-,26-,27-,29-/m0/s1
Standard InChI Key: FUELQTGWYFWOJC-POVNMVQCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 554.64 | Molecular Weight (Monoisotopic): 554.2740 | AlogP: 2.77 | #Rotatable Bonds: 13 |
| Polar Surface Area: 165.10 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 7.60 | CX LogP: 0.49 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -0.16 |
| 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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