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ID: ALA5094863
Max Phase: Preclinical
Molecular Formula: C14H15BrN2O4
Molecular Weight: 355.19
Molecule Type: Unknown
Associated Items:
ID: ALA5094863
Max Phase: Preclinical
Molecular Formula: C14H15BrN2O4
Molecular Weight: 355.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1O
Standard InChI: InChI=1S/C14H15BrN2O4/c1-3-21-13(19)11-7(2)16-14(20)17-12(11)9-6-8(15)4-5-10(9)18/h4-6,12,18H,3H2,1-2H3,(H2,16,17,20)
Standard InChI Key: NWMOBNBXIWRSOK-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 355.19 | Molecular Weight (Monoisotopic): 354.0215 | AlogP: 2.35 | #Rotatable Bonds: 3 |
Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.68 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.74 |
1. Senapathi J, Bommakanti A, Kusuma V, Vangara S, Kondapi AK.. (2021) Design, Synthesis, and Antiviral activity of 1,2,3,4-Tetrahydropyrimidine derivatives acting as novel entry inhibitors to target at "Phe43 cavity" of HIV-1 gp120., 52 [PMID:34839157] [10.1016/j.bmc.2021.116526] |
Source(1):