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ID: ALA156433
Max Phase: Preclinical
Molecular Formula: C26H20N4O3
Molecular Weight: 436.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCCC#N)C(=O)NC3=O
Standard InChI: InChI=1S/C26H20N4O3/c1-29-17-8-4-3-7-15(17)19-21-22(26(32)28-25(21)31)20-16-13-14(33-2)9-10-18(16)30(12-6-5-11-27)24(20)23(19)29/h3-4,7-10,13H,5-6,12H2,1-2H3,(H,28,31,32)
Standard InChI Key: RMOMQQHEVARJNN-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: 436.47 | Molecular Weight (Monoisotopic): 436.1535 | AlogP: 4.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.20 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.30 |
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):