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ID: ALA2048035
Max Phase: Preclinical
Molecular Formula: C28H23Cl2N3O6S
Molecular Weight: 600.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
Standard InChI: InChI=1S/C28H23Cl2N3O6S/c1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17/h2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37)
Standard InChI Key: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Associated Targets(Human)
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 760 Activities
Liver microsomes 16955 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Rattus norvegicus 775804 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: 600.48 | Molecular Weight (Monoisotopic): 599.0685 | AlogP: 4.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.80 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 1.78 | CX LogP: 2.46 | CX LogD: -0.75 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: -0.43 |
References
| 1. Zhong M, Gadek TR, Bui M, Shen W, Burnier J, Barr KJ, Hanan EJ, Oslob JD, Yu CH, Zhu J, Arkin MR, Evanchik MJ, Flanagan WM, Hoch U, Hyde J, Prabhu S, Silverman JA, Wright J.. (2012) Discovery and Development of Potent LFA-1/ICAM-1 Antagonist SAR 1118 as an Ophthalmic Solution for Treating Dry Eye., 3 (3): [PMID:24900456] [10.1021/ml2002482] |
Source
Source(1):