ID: ALA4218802

Max Phase: Preclinical

Molecular Formula: C19H23N5S

Molecular Weight: 353.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC(C)(C)C)cc2)nc1C

Standard InChI:  InChI=1S/C19H23N5S/c1-12-16(13(2)23-24-18(20)21)25-17(22-12)15-8-6-14(7-9-15)10-11-19(3,4)5/h6-9H,1-5H3,(H4,20,21,24)/b23-13+

Standard InChI Key:  KAFIYVCWXGZGFL-YDZHTSKRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 353.50

Molecular Weight (Monoisotopic): 353.1674

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 87.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.52

CX LogP: 3.78

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -1.36

References

1. Elsebaei MM, Mohammad H, Abouf M, Abutaleb NS, Hegazy YA, Ghiaty A, Chen L, Zhang J, Malwal SR, Oldfield E, Seleem MN, Mayhoub AS..  (2018)  Alkynyl-containing phenylthiazoles: Systemically active antibacterial agents effective against methicillin-resistant Staphylococcus aureus (MRSA).,  148  [PMID:29459278] [10.1016/j.ejmech.2018.02.031]

Source

Source(1):

• Scientific Literature