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

ID: ALA5283520

Chembl Id: CHEMBL5283520

Max Phase: Preclinical

Molecular Formula: C23H26N6O

Molecular Weight: 402.50

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CCCC3)cc2)cc1

Standard InChI:  InChI=1S/C23H26N6O/c1-16(28-29-22(24)25)19-10-14-21(15-11-19)27-23(30)26-20-12-8-18(9-13-20)7-6-17-4-2-3-5-17/h8-15,17H,2-5H2,1H3,(H4,24,25,29)(H2,26,27,30)/b28-16+

Standard InChI Key:  JHLMHTHYHHSILY-LQKURTRISA-N

Alternative Forms

1. Parent:

   

   ALA5283520

   ---

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: 402.50

Molecular Weight (Monoisotopic): 402.2168

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 115.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.49

CX Basic pKa: 7.15

CX LogP: 4.10

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -0.97

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