| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539942
Max Phase: Preclinical
Molecular Formula: C23H24ClN5O3
Molecular Weight: 453.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H24ClN5O3/c24-17-6-3-15(4-7-17)19(14-22(30)31)27-20-9-10-21(29-28-20)32-13-11-18-8-5-16-2-1-12-25-23(16)26-18/h3-10,19H,1-2,11-14H2,(H,25,26)(H,27,28)(H,30,31)
Standard InChI Key: HLCQRNGEUFKGFI-UHFFFAOYSA-N
Associated Targets(Human)
Integrin alpha-V/beta-6 509 Activities
Integrin alpha-V/beta-3 2708 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: 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: 453.93 | Molecular Weight (Monoisotopic): 453.1568 | AlogP: 4.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 109.26 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 7.18 | CX LogP: 1.59 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.87 |
References
| 1. Anderson NA, Campos S, Butler S, Copley RCB, Duncan I, Harrison S, Le J, Maghames R, Pastor-Garcia A, Pritchard JM, Rowedder JE, Smith CE, Thomas J, Vitulli G, Macdonald SJF.. (2019) Discovery of an Orally Bioavailable Pan αv Integrin Inhibitor for Idiopathic Pulmonary Fibrosis., 62 (19): [PMID:31497959] [10.1021/acs.jmedchem.9b00962] |
Source
Source(1):