ID: ALA2356114
Chembl Id: CHEMBL2356114
Cas Number: 1604821-55-7
PubChem CID: 53393835
Max Phase: Preclinical
Molecular Formula: C24H32N6O4
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
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
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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: 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: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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