ID: ALA2419784

Max Phase: Preclinical

Molecular Formula: C14H15N3OS

Molecular Weight: 273.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/c2cc(SC)nc(N)n2)cc1

Standard InChI:  InChI=1S/C14H15N3OS/c1-18-12-7-4-10(5-8-12)3-6-11-9-13(19-2)17-14(15)16-11/h3-9H,1-2H3,(H2,15,16,17)/b6-3+

Standard InChI Key:  BONVRNCNXDHMLP-ZZXKWVIFSA-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: 273.36

Molecular Weight (Monoisotopic): 273.0936

AlogP: 2.96

#Rotatable Bonds: 4

Polar Surface Area: 61.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.21

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -0.63

References

1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S..  (2013)  Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents.,  23  (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060]

Source

Source(1):

• Scientific Literature