Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3954160
Max Phase: Preclinical
Molecular Formula: C25H23F4N5O7
Molecular Weight: 581.48
Molecule Type: Small molecule
Associated Items:
ID: ALA3954160
Max Phase: Preclinical
Molecular Formula: C25H23F4N5O7
Molecular Weight: 581.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
Standard InChI: InChI=1S/C25H23F4N5O7/c1-10(2)20(33-23(39)24(40)34-25-31-13-5-3-4-6-14(13)32-25)22(38)30-15(8-17(36)37)16(35)9-41-21-18(28)11(26)7-12(27)19(21)29/h3-7,10,15,20H,8-9H2,1-2H3,(H,30,38)(H,33,39)(H,36,37)(H2,31,32,34,40)/t15-,20-/m0/s1
Standard InChI Key: FXINLEHEKJSTAG-YWZLYKJASA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 581.48 | Molecular Weight (Monoisotopic): 581.1534 | AlogP: 1.81 | #Rotatable Bonds: 11 |
Polar Surface Area: 179.58 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.68 | CX Basic pKa: 2.43 | CX LogP: 2.55 | CX LogD: -0.68 |
Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: -0.72 |
1. (2007) C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, |
Source(1):