| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592812
Max Phase: Preclinical
Molecular Formula: C30H38N6O8S
Molecular Weight: 642.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cc[nH]n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
Standard InChI: InChI=1S/C30H38N6O8S/c1-19-11-20(2)28(21(3)12-19)45(41,42)35-25(29(38)39)15-32-27(37)18-43-24-13-23(14-31-26-9-10-33-34-26)36(16-24)30(40)44-17-22-7-5-4-6-8-22/h4-12,23-25,35H,13-18H2,1-3H3,(H,32,37)(H,38,39)(H2,31,33,34)/t23-,24+,25-/m0/s1
Standard InChI Key: KZODUICOMZBRGK-GVAUOCQISA-N
Associated Targets(Human)
Integrin alpha-5/beta-1 686 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 642.74 | Molecular Weight (Monoisotopic): 642.2472 | AlogP: 2.09 | #Rotatable Bonds: 14 |
| Polar Surface Area: 192.05 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 4.31 | CX LogP: 1.52 | CX LogD: -0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.17 | Np Likeness Score: -1.00 |
References
| 1. (2013) Compounds for the inhibition of angiogenesis and use thereof, |
Source
Source(1):