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

ID: ALA5290990

Chembl Id: CHEMBL5290990

Max Phase: Preclinical

Molecular Formula: C21H22N6O

Molecular Weight: 374.45

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CC3)cc2)cc1

Standard InChI:  InChI=1S/C21H22N6O/c1-14(26-27-20(22)23)17-8-12-19(13-9-17)25-21(28)24-18-10-6-16(7-11-18)5-4-15-2-3-15/h6-13,15H,2-3H2,1H3,(H4,22,23,27)(H2,24,25,28)/b26-14+

Standard InChI Key:  HMLCHNJYLNTXNV-VULFUBBASA-N

Alternative Forms

1. Parent:

   

   ALA5290990

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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: 374.45

Molecular Weight (Monoisotopic): 374.1855

AlogP: 3.30

#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: 3.21

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -1.02

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