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

ID: ALA5268522

Chembl Id: CHEMBL5268522

Max Phase: Preclinical

Molecular Formula: C23H28N6O

Molecular Weight: 404.52

Names and Identifiers

Canonical SMILES:  CCCCCC#Cc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1

Standard InChI:  InChI=1S/C23H28N6O/c1-3-4-5-6-7-8-18-9-13-20(14-10-18)26-23(30)27-21-15-11-19(12-16-21)17(2)28-29-22(24)25/h9-16H,3-6H2,1-2H3,(H4,24,25,29)(H2,26,27,30)/b28-17+

Standard InChI Key:  TXGKXNQRWVGTKP-OGLMXYFKSA-N

Alternative Forms

1. Parent:

   

   ALA5268522

   ---

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: 404.52

Molecular Weight (Monoisotopic): 404.2325

AlogP: 4.47

#Rotatable Bonds: 7

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: 4.72

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.15

Np Likeness Score: -0.85

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