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ID: ALA4439180
Max Phase: Preclinical
Molecular Formula: C22H24ClNO4S
Molecular Weight: 433.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)(C)C
Standard InChI: InChI=1S/C22H24ClNO4S/c1-14-7-5-6-8-18(14)29(27,28)24-19(22(2,3)4)13-17(21(25)26)20(24)15-9-11-16(23)12-10-15/h5-13,19-20H,1-4H3,(H,25,26)/t19-,20-/m0/s1
Standard InChI Key: DJVVVWFFTGRCKY-PMACEKPBSA-N
Associated Targets(Human)
K562 73714 Activities
Jurkat 10389 Activities
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PANC-1 6144 Activities
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Geranylgeranyl transferase type-2 41 Activities
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Associated Targets(non-human)
Protein farnesyltransferase 459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 433.96 | Molecular Weight (Monoisotopic): 433.1115 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -0.70 |
References
| 1. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(1):