Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3321852
Max Phase: Preclinical
Molecular Formula: C27H26N4O2
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
ID: ALA3321852
Max Phase: Preclinical
Molecular Formula: C27H26N4O2
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
Standard InChI: InChI=1S/C27H26N4O2/c32-26(29-22-14-13-19-9-6-10-21(19)17-22)18-31-24-12-5-4-11-23(24)30-25(31)15-16-28-27(33)20-7-2-1-3-8-20/h1-5,7-8,11-14,17H,6,9-10,15-16,18H2,(H,28,33)(H,29,32)
Standard InChI Key: LOOXCVLUAQARJE-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 438.53 | Molecular Weight (Monoisotopic): 438.2056 | AlogP: 4.14 | #Rotatable Bonds: 7 |
Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.58 | CX Basic pKa: 5.12 | CX LogP: 4.51 | CX LogD: 4.51 |
Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.83 |
1. Jakopin Ž.. (2014) Nucleotide-binding oligomerization domain (NOD) inhibitors: a rational approach toward inhibition of NOD signaling pathway., 57 (16): [PMID:24707857] [10.1021/jm401841p] |
2. Ma Y,Yang J,Wei X,Pei Y,Ye J,Li X,Si G,Tian J,Dong Y,Liu G. (2020) Nonpeptidic quinazolinone derivatives as dual nucleotide-binding oligomerization domain-like receptor 1/2 antagonists for adjuvant cancer chemotherapy., 207 [PMID:32920426] [10.1016/j.ejmech.2020.112723] |
3. Guzelj S,Gobec M,Urbančič D,Mlinarič-Raščan I,Corsini E,Jakopin Ž. (2020) Structural features and functional activities of benzimidazoles as NOD2 antagonists., 190 [PMID:32014680] [10.1016/j.ejmech.2020.112089] |
Source(1):