1-(4-(trifluoromethyl)phenyl)-3-(1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)urea

ID: ALA5184023

Chembl Id: CHEMBL5184023

PubChem CID: 168278490

Max Phase: Preclinical

Molecular Formula: C28H23F3N4O4

Molecular Weight: 536.51

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H23F3N4O4/c1-37-21-12-15(13-22(38-2)26(21)39-3)24-25-19(18-6-4-5-7-20(18)33-25)14-23(34-24)35-27(36)32-17-10-8-16(9-11-17)28(29,30)31/h4-14,33H,1-3H3,(H2,32,34,35,36)

Standard InChI Key:  HTSOKVKXJILYPG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5184023

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Associated Targets(non-human)

Rhizoctonia solani (2251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Calculated Properties

Molecular Weight: 536.51Molecular Weight (Monoisotopic): 536.1671AlogP: 7.07#Rotatable Bonds: 6
Polar Surface Area: 97.50Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.22CX Basic pKa: 3.21CX LogP: 6.05CX LogD: 6.05
Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.22Np Likeness Score: -0.71

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source