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ID: ALA1761649
Max Phase: Preclinical
Molecular Formula: C22H24ClNO3
Molecular Weight: 385.89
Molecule Type: Small molecule
Associated Items:
ID: ALA1761649
Max Phase: Preclinical
Molecular Formula: C22H24ClNO3
Molecular Weight: 385.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2ccccc21
Standard InChI: InChI=1S/C22H24ClNO3/c1-14(2)11-18-15-7-3-4-8-16(15)19(17-9-5-6-10-20(17)23)12-24(22(18)27)13-21(25)26/h3-10,14,18-19H,11-13H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
Standard InChI Key: TVOUXWGXFQPNJZ-MOPGFXCFSA-N
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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: 385.89 | Molecular Weight (Monoisotopic): 385.1445 | AlogP: 4.53 | #Rotatable Bonds: 5 |
Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 1.49 |
Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.07 |
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] |
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