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ID: ALA294684
Max Phase: Preclinical
Molecular Formula: C26H25N3O
Molecular Weight: 395.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c2ccccc2c2c3c(c4c5ccccc5n(CCC)c4c21)C(=O)NC3
Standard InChI: InChI=1S/C26H25N3O/c1-3-13-28-19-11-7-5-9-16(19)21-18-15-27-26(30)23(18)22-17-10-6-8-12-20(17)29(14-4-2)25(22)24(21)28/h5-12H,3-4,13-15H2,1-2H3,(H,27,30)
Standard InChI Key: XQSTXQJVZPCIOC-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: 395.51 | Molecular Weight (Monoisotopic): 395.1998 | AlogP: 5.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.53 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: 0.05 |
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):