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ID: ALA59385
Max Phase: Preclinical
Molecular Formula: C24H20N6O
Molecular Weight: 408.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN=[N+]=[N-])c4c21)CNC3=O
Standard InChI: InChI=1S/C24H20N6O/c1-29-17-9-4-2-7-14(17)20-21-16(13-26-24(21)31)19-15-8-3-5-10-18(15)30(23(19)22(20)29)12-6-11-27-28-25/h2-5,7-10H,6,11-13H2,1H3,(H,26,31)
Standard InChI Key: GJPZPZPQXAXBDQ-UHFFFAOYSA-N
Associated Targets(non-human)
Protein kinase C (PKC) 359 Activities
cAMP-dependent protein kinase A 41 Activities
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cGMP-dependent protein kinase 1 alpha 35 Activities
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Myosin light chain kinase, smooth muscle 167 Activities
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Splenocyte 1641 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: 408.47 | Molecular Weight (Monoisotopic): 408.1699 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.56 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.18 | Np Likeness Score: 0.19 |
References
| 1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C. (1993) Non-glycosidic/non-aminoalkyl-substituted indolocarbazoles as inhibitors of protein kinase C, 3 (10): [10.1016/S0960-894X(01)80995-1] |
Source
Source(1):