ID: ALA3649415
Chembl Id: CHEMBL3649415
PubChem CID: 71578054
Max Phase: Preclinical
Molecular Formula: C30H35Cl2N3O6S
Molecular Weight: 636.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCC(C)C
Standard InChI: InChI=1S/C30H35Cl2N3O6S/c1-4-23(26(36)28(38)33-16-18(2)3)34-27(37)24-15-21(42(40,41)25-8-6-5-7-22(25)32)17-35(24)29(39)30(13-14-30)19-9-11-20(31)12-10-19/h5-12,18,21,23-24H,4,13-17H2,1-3H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
Standard InChI Key: YBSWDIITMXRJIB-NHTMILBNSA-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: 636.60 | Molecular Weight (Monoisotopic): 635.1624 | AlogP: 3.70 | #Rotatable Bonds: 11 |
| Polar Surface Area: 129.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.83 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: -0.84 |
| 1. (2014) Pyrrolidine derivatives, |
Source(1):
