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ID: ALA538718
Max Phase: Preclinical
Molecular Formula: C28H27ClN4O2
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ro-32-0557
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
Standard InChI: InChI=1S/C28H26N4O2.ClH/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21;/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34);1H/t16-,17+;/m0./s1
Standard InChI Key: VAPUWJSPUKOQCG-MCJVGQIASA-N
Associated Targets(Human)
PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)
PRKACB Tchem cAMP-dependent protein kinase (PKA) (929 Activities)
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PHKG2 Tchem Phosphorylase kinase (51 Activities)
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Associated Targets(non-human)
Prkca Protein kinase C (PKC) (359 Activities)
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Prkca Protein kinase C alpha (23 Activities)
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Prkcb Protein kinase C beta (8 Activities)
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Prkcg Protein kinase C gamma (137 Activities)
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Prkce Protein kinase C epsilon (2 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: 450.54 | Molecular Weight (Monoisotopic): 450.2056 | AlogP: 3.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.27 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 8.61 | CX LogP: 2.93 | CX LogD: 1.89 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 0.00 |
References
| 1. Davis PD, Hallam TJ, Harris W, Hill CH, Lawton G, Nixon JS, Smith JL, Vesey DR, Wilkinson SE. (1994) Bisindolylmaleimide inhibitors of protein kinase C. Further conformational restriction of a tertiary amine side chain., 4 (11): [10.1016/S0960-894X(01)80349-8] |
| 2. Davis PD, Hallam TJ, Harris W, Hill CH, Lawton G, Nixon JS, Smith JL, Vesey DR, Wilkinson SE. (1994) Bisindolylmaleimide inhibitors of protein kinase C. Further conformational restriction of a tertiary amine side chain., 4 (11): [10.1016/S0960-894X(01)80349-8] |
Source
Source(1):