2-(1-(4-(3-(4-((1-aminocyclohexyl)ethynyl)phenyl)ureido)phenyl)ethylidene)hydrazine-1-carboximidamide

ID: ALA5283591

Chembl Id: CHEMBL5283591

Max Phase: Preclinical

Molecular Formula: C24H29N7O

Molecular Weight: 431.54

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC3(N)CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C24H29N7O/c1-17(30-31-22(25)26)19-7-11-21(12-8-19)29-23(32)28-20-9-5-18(6-10-20)13-16-24(27)14-3-2-4-15-24/h5-12H,2-4,14-15,27H2,1H3,(H4,25,26,31)(H2,28,29,32)/b30-17+

Standard InChI Key:  AHXHJKBCOGESHR-OCSSWDANSA-N

Alternative Forms

1. Parent:

   

   ALA5283591

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.54

Molecular Weight (Monoisotopic): 431.2434

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 141.41

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.49

CX Basic pKa: 9.13

CX LogP: 3.28

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: -0.81

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

Source(1):

• Scientific Literature