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

ID: ALA5289347

Chembl Id: CHEMBL5289347

Max Phase: Preclinical

Molecular Formula: C24H30N6O

Molecular Weight: 418.55

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30N6O/c1-3-4-5-6-7-8-9-19-10-14-21(15-11-19)27-24(31)28-22-16-12-20(13-17-22)18(2)29-30-23(25)26/h10-17H,3-7H2,1-2H3,(H4,25,26,30)(H2,27,28,31)/b29-18+

Standard InChI Key:  WZNMBPRTJGWLKS-RDRPBHBLSA-N

Alternative Forms

1. Parent:

   

   ALA5289347

   ---

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: 418.55

Molecular Weight (Monoisotopic): 418.2481

AlogP: 4.86

#Rotatable Bonds: 8

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: 5.17

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.14

Np Likeness Score: -0.79

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