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ID: ALA155929
Max Phase: Preclinical
Molecular Formula: C24H22N4O
Molecular Weight: 382.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN)c4c21)CNC3=O
Standard InChI: InChI=1S/C24H22N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,11-13,25H2,1H3,(H,26,29)
Standard InChI Key: YDMFMASUROFRIE-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: 382.47 | Molecular Weight (Monoisotopic): 382.1794 | AlogP: 4.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.98 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 10.31 | CX LogP: 2.74 | CX LogD: 0.08 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 0.21 |
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):