ID: ALA3649400
Chembl Id: CHEMBL3649400
PubChem CID: 71577659
Max Phase: Preclinical
Molecular Formula: C29H30Cl2FN3O6S
Molecular Weight: 638.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C29H30Cl2FN3O6S/c1-2-22(25(36)27(38)33-19-8-9-19)34-26(37)23-14-20(42(40,41)24-10-7-18(32)13-21(24)31)15-35(23)28(39)29(11-12-29)16-3-5-17(30)6-4-16/h3-7,10,13,19-20,22-23H,2,8-9,11-12,14-15H2,1H3,(H,33,38)(H,34,37)/t20-,22+,23+/m1/s1
Standard InChI Key: RSEOJELKUSEFQD-PUHATCMVSA-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: 638.54 | Molecular Weight (Monoisotopic): 637.1216 | AlogP: 3.35 | #Rotatable Bonds: 10 |
| 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: 11.44 | CX Basic pKa: ┄ | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -1.13 |
| 1. (2014) Pyrrolidine derivatives, |
Source(1):
