| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1202518
Max Phase: Preclinical
Molecular Formula: C27H29Cl2FN4O5
Molecular Weight: 506.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
Standard InChI: InChI=1S/C27H27FN4O5.2ClH/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18;;/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36);2*1H/t19-,20?;;/m1../s1
Standard InChI Key: RULLUFJEKCEXEH-XGGJCEHPSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 9192 Activities
Associated Targets(non-human)
cAMP-dependent protein kinase A 41 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 506.53 | Molecular Weight (Monoisotopic): 506.1965 | AlogP: 2.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.65 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.88 | CX Basic pKa: 9.55 | CX LogP: 1.54 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -0.34 |
References
| 1. Breitenlechner CB, Wegge T, Berillon L, Graul K, Marzenell K, Friebe WG, Thomas U, Schumacher R, Huber R, Engh RA, Masjost B.. (2004) Structure-based optimization of novel azepane derivatives as PKB inhibitors., 47 (6): [PMID:14998327] [10.1021/jm0310479] |
Source
Source(1):