ID: ALA2419783

Max Phase: Preclinical

Molecular Formula: C16H19N3O3S

Molecular Weight: 333.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/c2cc(SC)nc(N)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C16H19N3O3S/c1-20-12-7-10(8-13(21-2)15(12)22-3)5-6-11-9-14(23-4)19-16(17)18-11/h5-9H,1-4H3,(H2,17,18,19)/b6-5+

Standard InChI Key:  LFBDCQLSORPXGC-AATRIKPKSA-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: 333.41

Molecular Weight (Monoisotopic): 333.1147

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 79.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.21

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.30

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