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ID: ALA2316251
Max Phase: Preclinical
Molecular Formula: C29H39N3O6
Molecular Weight: 525.65
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@@H]1C(=O)NCCCCCC(=O)O
Standard InChI: InChI=1S/C29H39N3O6/c1-3-20(2)28(38-19-21-13-7-4-8-14-21)24-26(29(35)30-18-12-6-11-17-23(33)34)31-25(27(24)32(36)37)22-15-9-5-10-16-22/h4-5,7-10,13-16,20,24-28,31H,3,6,11-12,17-19H2,1-2H3,(H,30,35)(H,33,34)/t20-,24+,25-,26-,27-,28-/m0/s1
Standard InChI Key: ZGGRBJZCUULLTI-UZXVECFESA-N
Associated Targets(Human)
Leukocyte adhesion glycoprotein LFA-1 alpha 170 Activities
Associated Targets(non-human)
CT26 928 Activities
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Integrin alpha-L 31 Activities
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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: 525.65 | Molecular Weight (Monoisotopic): 525.2839 | AlogP: 4.35 | #Rotatable Bonds: 15 |
| 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: 3.52 | CX Basic pKa: 7.33 | CX LogP: 2.36 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.07 |
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):