ID: ALA3647991
Chembl Id: CHEMBL3647991
PubChem CID: 71699840
Max Phase: Preclinical
Molecular Formula: C29H35N5O6S
Molecular Weight: 581.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(OCc1ccccc1)[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C29H35N5O6S/c1-20(40-18-22-8-4-2-5-9-22)26(29(37)32-16-21-12-14-24(15-13-21)27(30)31)33-28(36)25(17-35)34-41(38,39)19-23-10-6-3-7-11-23/h2-15,20,25-26,34-35H,16-19H2,1H3,(H3,30,31)(H,32,37)(H,33,36)/t20?,25-,26+/m1/s1
Standard InChI Key: JXDRVTULOVVFJK-KDVIAZGZSA-N
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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: 581.70 | Molecular Weight (Monoisotopic): 581.2308 | AlogP: 1.16 | #Rotatable Bonds: 15 |
| Polar Surface Area: 183.70 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.43 | CX Basic pKa: 11.29 | CX LogP: 0.54 | CX LogD: -0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.11 | Np Likeness Score: -0.51 |
| 1. (2013) Urokinase inhibitors, production and use thereof, |
Source(1):
