ID: ALA2419778

Max Phase: Preclinical

Molecular Formula: C18H21N3O2S

Molecular Weight: 343.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1cc(/C=C/c2ccc(OC3CCCCO3)cc2)nc(N)n1

Standard InChI:  InChI=1S/C18H21N3O2S/c1-24-16-12-14(20-18(19)21-16)8-5-13-6-9-15(10-7-13)23-17-4-2-3-11-22-17/h5-10,12,17H,2-4,11H2,1H3,(H2,19,20,21)/b8-5+

Standard InChI Key:  PDCOCMPANATOLQ-VMPITWQZSA-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: 343.45

Molecular Weight (Monoisotopic): 343.1354

AlogP: 3.86

#Rotatable Bonds: 5

Polar Surface Area: 70.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.21

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.25

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