Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4115275
Max Phase: Preclinical
Molecular Formula: C23H25N5O2S
Molecular Weight: 435.55
Molecule Type: Small molecule
Associated Items:
ID: ALA4115275
Max Phase: Preclinical
Molecular Formula: C23H25N5O2S
Molecular Weight: 435.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCc2ccc3ccccc3c2)nc1
Standard InChI: InChI=1S/C23H25N5O2S/c1-16-23(17(2)28(3)26-16)27-31(29,30)21-10-11-22(25-15-21)24-13-12-18-8-9-19-6-4-5-7-20(19)14-18/h4-11,14-15,27H,12-13H2,1-3H3,(H,24,25)
Standard InChI Key: ADEBCOKWKQHELO-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 435.55 | Molecular Weight (Monoisotopic): 435.1729 | AlogP: 4.04 | #Rotatable Bonds: 7 |
Polar Surface Area: 88.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 6.58 | CX Basic pKa: 3.04 | CX LogP: 3.07 | CX LogD: 2.43 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.71 |
1. (2015) N-myristoyl transferase inhibitors, |
Source(1):