ID: ALA3649408
Chembl Id: CHEMBL3649408
PubChem CID: 71576891
Max Phase: Preclinical
Molecular Formula: C31H35Cl2N3O6S
Molecular Weight: 648.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)N(C)C1CC1
Standard InChI: InChI=1S/C31H35Cl2N3O6S/c1-3-6-24(27(37)29(39)35(2)21-13-14-21)34-28(38)25-17-22(43(41,42)26-8-5-4-7-23(26)33)18-36(25)30(40)31(15-16-31)19-9-11-20(32)12-10-19/h4-5,7-12,21-22,24-25H,3,6,13-18H2,1-2H3,(H,34,38)/t22-,24+,25+/m1/s1
Standard InChI Key: WDKJLZLHASBIGD-VJTSUQJLSA-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: 648.61 | Molecular Weight (Monoisotopic): 647.1624 | AlogP: 3.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 120.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.94 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.37 | Np Likeness Score: -1.04 |
| 1. (2014) Pyrrolidine derivatives, |
Source(1):
