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ID: ALA348177
Max Phase: Preclinical
Molecular Formula: C24H16N4O2
Molecular Weight: 392.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)C(=O)NC3=O
Standard InChI: InChI=1S/C24H16N4O2/c1-27-15-9-4-2-7-13(15)17-19-20(24(30)26-23(19)29)18-14-8-3-5-10-16(14)28(12-6-11-25)22(18)21(17)27/h2-5,7-10H,6,12H2,1H3,(H,26,29,30)
Standard InChI Key: KFLRQWPBYVKYGU-UHFFFAOYSA-N
Associated Targets(Human)
Myosin light chain kinase, smooth muscle 1267 Activities
Associated Targets(non-human)
Protein kinase C (PKC) 359 Activities
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cGMP-dependent protein kinase 1 alpha 35 Activities
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Tyrosine-protein kinase BLK 38 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 392.42 | Molecular Weight (Monoisotopic): 392.1273 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.06 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.29 |
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):