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ID: ALA345639
Max Phase: Preclinical
Molecular Formula: C27H28N4O3
Molecular Weight: 456.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3
Standard InChI: InChI=1S/C27H28N4O3/c1-29(2)13-15(32)14-31-21-10-9-16(34-4)11-18(21)22-19-12-28-27(33)24(19)23-17-7-5-6-8-20(17)30(3)25(23)26(22)31/h5-11,15,32H,12-14H2,1-4H3,(H,28,33)
Standard InChI Key: XIXAQIBBURNBNH-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: 456.55 | Molecular Weight (Monoisotopic): 456.2161 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.66 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 9.09 | CX LogP: 2.71 | CX LogD: 1.02 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.08 |
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):