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ID: ALA1761652
Max Phase: Preclinical
Molecular Formula: C25H21Cl2NO3
Molecular Weight: 454.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1C[C@H](c2ccccc2Cl)c2cc(Cl)ccc2[C@@H](Cc2ccccc2)C1=O
Standard InChI: InChI=1S/C25H21Cl2NO3/c26-17-10-11-18-20(13-17)22(19-8-4-5-9-23(19)27)14-28(15-24(29)30)25(31)21(18)12-16-6-2-1-3-7-16/h1-11,13,21-22H,12,14-15H2,(H,29,30)/t21-,22-/m1/s1
Standard InChI Key: NNUVTLUSHGZXSS-FGZHOGPDSA-N
Associated Targets(Human)
Squalene synthetase 333 Activities
Liver microsomes 16955 Activities
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Associated Targets(non-human)
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: 454.35 | Molecular Weight (Monoisotopic): 453.0898 | AlogP: 5.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.96 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -0.26 |
References
| 1. Griebenow N, Flessner T, Buchmueller A, Raabe M, Bischoff H, Kolkhof P.. (2011) Identification and optimization of tetrahydro-2H-3-benzazepin-2-ones as squalene synthase inhibitors., 21 (8): [PMID:21396815] [10.1016/j.bmcl.2011.02.004] |
Source
Source(1):