ID: ALA1449843

Max Phase: Preclinical

Molecular Formula: C23H25N5OS

Molecular Weight: 419.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(N)=O)C(c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3)nc2N1

Standard InChI:  InChI=1S/C23H25N5OS/c1-14(2)17-9-11-18(12-10-17)20-19(21(24)29)15(3)25-22-26-23(27-28(20)22)30-13-16-7-5-4-6-8-16/h4-12,14,20H,13H2,1-3H3,(H2,24,29)(H,25,26,27)

Standard InChI Key:  VEHUXJPPADRQAF-UHFFFAOYSA-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: 419.55

Molecular Weight (Monoisotopic): 419.1780

AlogP: 4.47

#Rotatable Bonds: 6

Polar Surface Area: 85.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa: 1.17

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

2. Wang H, Lee M, Peng Z, Blázquez B, Lastochkin E, Kumarasiri M, Bouley R, Chang M, Mobashery S..  (2015)  Synthesis and evaluation of 1,2,4-triazolo[1,5-a]pyrimidines as antibacterial agents against Enterococcus faecium.,  58  (10): [PMID:25923368] [10.1021/jm501831g]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays