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ID: ALA346467
Max Phase: Preclinical
Molecular Formula: C26H22N4O3
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O
Standard InChI: InChI=1S/C26H22N4O3/c1-29-19-7-5-14(32-2)11-16(19)22-23-18(13-28-26(23)31)21-17-12-15(33-3)6-8-20(17)30(10-4-9-27)25(21)24(22)29/h5-8,11-12H,4,10,13H2,1-3H3,(H,28,31)
Standard InChI Key: FZZDUVAXHUWJEJ-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: 438.49 | Molecular Weight (Monoisotopic): 438.1692 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.05 |
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):