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ID: ALA156172
Max Phase: Preclinical
Molecular Formula: C26H24N4O3
Molecular Weight: 440.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3=O
Standard InChI: InChI=1S/C26H24N4O3/c1-28(2)12-14(31)13-30-18-11-7-5-9-16(18)20-22-21(25(32)27-26(22)33)19-15-8-4-6-10-17(15)29(3)23(19)24(20)30/h4-11,14,31H,12-13H2,1-3H3,(H,27,32,33)
Standard InChI Key: QSOFUTFSQFZCHZ-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: 440.50 | Molecular Weight (Monoisotopic): 440.1848 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.50 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 9.13 | CX LogP: 1.47 | CX LogD: 1.00 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.23 |
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):