| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA391118
Max Phase: Preclinical
Molecular Formula: C24H30N4O6S
Molecular Weight: 502.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
Standard InChI: InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
Standard InChI Key: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Associated Targets(Human)
Integrin alpha1/beta1 complex 6 Activities
Integrin alpha2/beta1 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Integrin alpha-4/beta-1 2269 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Integrin alpha-5/beta-1 686 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 502.59 | Molecular Weight (Monoisotopic): 502.1886 | AlogP: 1.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 144.91 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.28 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: -1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
References
| 1. Choi S, Vilaire G, Marcinkiewicz C, Winkler JD, Bennett JS, DeGrado WF.. (2007) Small molecule inhibitors of integrin alpha2beta1., 50 (22): [PMID:17915848] [10.1021/jm070252b] |
Source
Source(1):