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ID: ALA346038
Max Phase: Preclinical
Molecular Formula: C26H26N4O2
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
Standard InChI: InChI=1S/C26H26N4O2/c1-28(2)13-15(31)14-30-20-11-7-5-9-17(20)21-18-12-27-26(32)23(18)22-16-8-4-6-10-19(16)29(3)24(22)25(21)30/h4-11,15,31H,12-14H2,1-3H3,(H,27,32)
Standard InChI Key: VKOHANATKXXKCN-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: 426.52 | Molecular Weight (Monoisotopic): 426.2056 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.43 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 9.09 | CX LogP: 2.87 | CX LogD: 1.17 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.03 |
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):