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ID: ALA2362556
Max Phase: Preclinical
Molecular Formula: C26H35ClN4O6S
Molecular Weight: 567.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
Standard InChI: InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)29-20-8-11-23-22(12-20)25(33)31(18(4)15-32)13-17(3)24(37-23)14-30(5)38(35,36)21-9-6-19(27)7-10-21/h6-12,16-18,24,32H,13-15H2,1-5H3,(H2,28,29,34)/t17-,18-,24+/m0/s1
Standard InChI Key: NMFHWISFZINRTB-LLJLJFOGSA-N
Associated Targets(non-human)
CHO 4503 Activities
Scavenger receptor class B member 1 349 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: 567.11 | Molecular Weight (Monoisotopic): 566.1966 | AlogP: 3.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.76 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):