Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3675592
Max Phase: Preclinical
Molecular Formula: C24H29N3O7S
Molecular Weight: 503.58
Molecule Type: Small molecule
Associated Items:
ID: ALA3675592
Max Phase: Preclinical
Molecular Formula: C24H29N3O7S
Molecular Weight: 503.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1
Standard InChI: InChI=1S/C24H29N3O7S/c1-14-2-10-19(35-14)16-6-3-15(4-7-16)5-11-20(28)26-18(9-13-22(31)32)24(34)27-17(23(25)33)8-12-21(29)30/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H2,25,33)(H,26,28)(H,27,34)(H,29,30)(H,31,32)/t17-,18-/m0/s1
Standard InChI Key: KEHDBOGRIVHUBV-ROUUACIJSA-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 |
---|
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: 503.58 | Molecular Weight (Monoisotopic): 503.1726 | AlogP: 1.84 | #Rotatable Bonds: 14 |
Polar Surface Area: 175.89 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: -4.62 |
Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.39 |
1. (2014) Pseudodipeptides as MMP inhibitors, |
Source(1):