| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592129
Max Phase: Preclinical
Molecular Formula: C23H29N5O6
Molecular Weight: 471.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
Standard InChI: InChI=1S/C23H29N5O6/c24-19(22(30)31)12-27-21(29)15-33-18-10-17(11-26-20-8-4-5-9-25-20)28(13-18)23(32)34-14-16-6-2-1-3-7-16/h1-9,17-19H,10-15,24H2,(H,25,26)(H,27,29)(H,30,31)/t17-,18+,19-/m0/s1
Standard InChI Key: CSRQSZMLASQZDT-OTWHNJEPSA-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: 471.51 | Molecular Weight (Monoisotopic): 471.2118 | AlogP: 0.82 | #Rotatable Bonds: 11 |
| Polar Surface Area: 156.11 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.93 | CX Basic pKa: 8.51 | CX LogP: -2.21 | CX LogD: -2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.53 |
References
| 1. (2013) Compounds for the inhibition of angiogenesis and use thereof, |
Source
Source(1):