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ID: ALA2356114
Max Phase: Preclinical
Molecular Formula: C24H32N6O4
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
Standard InChI: InChI=1S/C24H32N6O4/c1-16(24(32)25-18-7-5-6-8-18)30(19-9-3-2-4-10-19)22(31)14-29-27-23(26-28-29)17-11-12-20-21(13-17)34-15-33-20/h11-13,16,18-19H,2-10,14-15H2,1H3,(H,25,32)/t16-/m1/s1
Standard InChI Key: RZNBRWZQSTXMIV-MRXNPFEDSA-N
Associated Targets(Human)
Plasma (7708 Activities)
Liver microsome (8277 Activities)
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Associated Targets(non-human)
Scarb1 Scavenger receptor class B member 1 (349 Activities)
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CHO (4503 Activities)
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Plasma (6361 Activities)
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Liver (8163 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: 468.56 | Molecular Weight (Monoisotopic): 468.2485 | AlogP: 2.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.66 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
| 2. Dockendorff C, Faloon PW, Pu J, Yu M, Johnston S, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M.. (2015) Benzo-fused lactams from a diversity-oriented synthesis (DOS) library as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake., 25 (10): [PMID:25900219] [10.1016/j.bmcl.2015.03.073] |
| 3. Dockendorff C, Faloon PW, Germain A, Yu M, Youngsaye W, Nag PP, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M.. (2015) Discovery of bisamide-heterocycles as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake., 25 (12): [PMID:25958245] [10.1016/j.bmcl.2015.03.074] |
Source
Source(2):