ID: ALA3321852

Max Phase: Preclinical

Molecular Formula: C27H26N4O2

Molecular Weight: 438.53

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEK293 82097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 438.53Molecular Weight (Monoisotopic): 438.2056AlogP: 4.14#Rotatable Bonds: 7
Polar Surface Area: 76.02Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.58CX Basic pKa: 5.12CX LogP: 4.51CX LogD: 4.51
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.83

References

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