Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ASALEY
ID: ALA515587
Max Phase: Preclinical
Molecular Formula: C23H35Cl2N3O4
Molecular Weight: 488.46
Molecule Type: Small molecule
Associated Items:
ID: ALA515587
Max Phase: Preclinical
Molecular Formula: C23H35Cl2N3O4
Molecular Weight: 488.46
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Asaley
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
Standard InChI: InChI=1S/C23H35Cl2N3O4/c1-5-32-23(31)21(14-16(2)3)27-22(30)20(26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)/t20-,21-/m0/s1
Standard InChI Key: GBPZYMBDOBODNK-SFTDATJTSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 488.46 | Molecular Weight (Monoisotopic): 487.2005 | AlogP: 3.11 | #Rotatable Bonds: 14 |
Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.24 | CX Basic pKa: 1.72 | CX LogP: 3.55 | CX LogD: 3.55 |
Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.38 |
1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F.. (2008) Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors., 51 (21): [PMID:18834112] [10.1021/jm800656v] |
Source(1):