| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA348563
Max Phase: Preclinical
Molecular Formula: C24H18N4O3
Molecular Weight: 410.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O
Standard InChI: InChI=1S/C24H18N4O3/c1-27-17-5-3-12(29)9-14(17)20-21-16(11-26-24(21)31)19-15-10-13(30)4-6-18(15)28(8-2-7-25)23(19)22(20)27/h3-6,9-10,29-30H,2,8,11H2,1H3,(H,26,31)
Standard InChI Key: DQIAGGKYNXANEY-UHFFFAOYSA-N
Associated Targets(Human)
Myosin light chain kinase, smooth muscle 1267 Activities
Associated Targets(non-human)
Protein kinase C (PKC) 359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
cGMP-dependent protein kinase 1 alpha 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase BLK 38 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: 410.43 | Molecular Weight (Monoisotopic): 410.1379 | AlogP: 4.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.64 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: 0.21 |
References
| 1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C. (1995) Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties, 5 (1): [10.1016/0960-894X(94)00458-R] |
Source
Source(1):