ID: ALA1204095
Chembl Id: CHEMBL1204095
PubChem CID: 52947670
Max Phase: Preclinical
Molecular Formula: C28H29ClFN3O4
Molecular Weight: 489.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl
Standard InChI: InChI=1S/C28H28FN3O4.ClH/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21;/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35);1H/b7-4+;/t19-,22+;/m0./s1
Standard InChI Key: BLLPCMVLAALVKN-ZKYKCJAYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 489.55 | Molecular Weight (Monoisotopic): 489.2064 | AlogP: 3.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.55 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.89 | CX Basic pKa: 9.85 | CX LogP: 3.16 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -0.06 |
| 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] |
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