2-(1-(4-(3-(4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl)ureido)phenyl)ethylidene)hydrazine-1-carboximidamide

ID: ALA5268486

Chembl Id: CHEMBL5268486

Max Phase: Preclinical

Molecular Formula: C21H24N6O2

Molecular Weight: 392.46

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC(C)(C)O)cc2)cc1

Standard InChI:  InChI=1S/C21H24N6O2/c1-14(26-27-19(22)23)16-6-10-18(11-7-16)25-20(28)24-17-8-4-15(5-9-17)12-13-21(2,3)29/h4-11,29H,1-3H3,(H4,22,23,27)(H2,24,25,28)/b26-14+

Standard InChI Key:  DJCIZGLVCNNYLA-VULFUBBASA-N

Alternative Forms

  1. Parent:

    ALA5268486

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Associated Targets(Human)

HaCaT (4069 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 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: 392.46Molecular Weight (Monoisotopic): 392.1961AlogP: 2.66#Rotatable Bonds: 4
Polar Surface Area: 135.62Molecular Species: NEUTRALHBA: 4HBD: 6
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.49CX Basic pKa: 7.15CX LogP: 2.36CX LogD: 2.17
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.21Np Likeness Score: -1.14

References

1. Nour El-Din HT, Elsebaie MM, Abutaleb NS, Kotb AM, Attia AS, Seleem MN, Mayhoub AS..  (2023)  Expanding the structure-activity relationships of alkynyl diphenylurea scaffold as promising antibacterial agents.,  14  (2.0): [PMID:36846365] [10.1039/d2md00351a]

Source