Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4103740
Max Phase: Preclinical
Molecular Formula: C36H43N7O6S
Molecular Weight: 701.85
Molecule Type: Small molecule
Associated Items:
ID: ALA4103740
Max Phase: Preclinical
Molecular Formula: C36H43N7O6S
Molecular Weight: 701.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C36H43N7O6S/c1-21(2)31(34(49)41-27(7-5-19-39-36(37)38)32(47)35-42-26-6-3-4-8-29(26)50-35)43-33(48)28(20-23-11-16-25(45)17-12-23)40-30(46)18-13-22-9-14-24(44)15-10-22/h3-4,6,8-12,14-17,21,27-28,31,44-45H,5,7,13,18-20H2,1-2H3,(H,40,46)(H,41,49)(H,43,48)(H4,37,38,39)/t27-,28-,31-/m0/s1
Standard InChI Key: OMJFPKKWFFRADK-QYDYLWNGSA-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 |
---|
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: 701.85 | Molecular Weight (Monoisotopic): 701.2996 | AlogP: 3.14 | #Rotatable Bonds: 17 |
Polar Surface Area: 219.62 | Molecular Species: BASE | HBA: 9 | HBD: 8 |
#RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 9.20 | CX Basic pKa: 11.60 | CX LogP: 2.96 | CX LogD: 1.77 |
Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: -0.27 |
1. St-Georges C, Désilets A, Béliveau F, Ghinet M, Dion SP, Colombo É, Boudreault PL, Najmanovich RJ, Leduc R, Marsault É.. (2017) Modulating the selectivity of matriptase-2 inhibitors with unnatural amino acids., 129 [PMID:28219045] [10.1016/j.ejmech.2017.02.006] |
Source(1):