ID: ALA4209528

Max Phase: Preclinical

Molecular Formula: C18H21N5S

Molecular Weight: 339.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1

Standard InChI:  InChI=1S/C18H21N5S/c1-4-5-6-7-14-8-10-15(11-9-14)17-21-12(2)16(24-17)13(3)22-23-18(19)20/h8-11H,4-5H2,1-3H3,(H4,19,20,23)/b22-13+

Standard InChI Key:  QJBUPYFZKKBOOJ-LPYMAVHISA-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: 339.47

Molecular Weight (Monoisotopic): 339.1518

AlogP: 3.48

#Rotatable Bonds: 4

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: 3.64

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: -1.27

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