ID: ALA324564
Chembl Id: CHEMBL324564
PubChem CID: 10075168
Max Phase: Preclinical
Molecular Formula: C27H35N3O5S
Molecular Weight: 513.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
Standard InChI: InChI=1S/C27H35N3O5S/c1-18(2)14-21(25(32)29-23(27(34)28-3)15-19-10-6-4-7-11-19)22(26(33)30-35)16-36-17-24(31)20-12-8-5-9-13-20/h4-13,18,21-23,35H,14-17H2,1-3H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22+,23+/m1/s1
Standard InChI Key: BJKPLGBHQFGDAZ-VJBWXMMDSA-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: 513.66 | Molecular Weight (Monoisotopic): 513.2297 | AlogP: 2.86 | #Rotatable Bonds: 14 |
| Polar Surface Area: 124.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.86 | CX Basic pKa: ┄ | CX LogP: 2.87 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: -0.31 |
| 1. Bailey S, Bolognese B, Buckle DR, Faller A, Jackson S, Louis-Flamberg P, McCord M, Mayer RJ, Marshall LA, Smith DG.. (1998) Selective inhibition of low affinity IgE receptor (CD23) processing., 8 (1): [PMID:9871623] [10.1016/s0960-894x(97)10149-4] |
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