| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2023988
Max Phase: Preclinical
Molecular Formula: C36H38N4O7S
Molecular Weight: 670.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C(N)=O)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
Standard InChI: InChI=1S/C36H38N4O7S/c1-24-3-14-31(15-4-24)48(46,47)38(2)23-34(42)40(30-13-16-32(36(44)45)33(41)21-30)22-25-5-7-26(8-6-25)27-17-19-39(20-18-27)29-11-9-28(10-12-29)35(37)43/h3-16,21,27,41H,17-20,22-23H2,1-2H3,(H2,37,43)(H,44,45)
Standard InChI Key: SNSKABVPQWBANT-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 5B 90 Activities
Signal transducer and activator of transcription 3 3313 Activities
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Signal transducer and activator of transcription 1-alpha/beta 808 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: Small molecule | 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: 670.79 | Molecular Weight (Monoisotopic): 670.2461 | AlogP: 4.74 | #Rotatable Bonds: 11 |
| Polar Surface Area: 161.55 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.83 | CX Basic pKa: 4.09 | CX LogP: 3.83 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.21 | Np Likeness Score: -1.38 |
References
| 1. Page BD, Khoury H, Laister RC, Fletcher S, Vellozo M, Manzoli A, Yue P, Turkson J, Minden MD, Gunning PT.. (2012) Small molecule STAT5-SH2 domain inhibitors exhibit potent antileukemia activity., 55 (3): [PMID:22148584] [10.1021/jm200720n] |
Source
Source(1):