ID: ALA4214440

Max Phase: Preclinical

Molecular Formula: C18H19N5S

Molecular Weight: 337.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C

Standard InChI:  InChI=1S/C18H19N5S/c1-11-16(12(2)22-23-18(19)20)24-17(21-11)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13H,3-4H2,1-2H3,(H4,19,20,23)/b22-12+

Standard InChI Key:  BYWNBAAYIRBHCX-WSDLNYQXSA-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: 337.45

Molecular Weight (Monoisotopic): 337.1361

AlogP: 3.09

#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: 3.01

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.35

Np Likeness Score: -1.32

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