ID: ALA2391835

Max Phase: Preclinical

Molecular Formula: C22H17N5O2S2

Molecular Weight: 447.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc(N)c2c1C

Standard InChI:  InChI=1S/C22H17N5O2S2/c1-11-12(2)30-21-15(11)18(23)25-19(26-21)17-16(13-7-4-3-5-8-13)24-22(31-17)27-20(28)14-9-6-10-29-14/h3-10H,1-2H3,(H2,23,25,26)(H,24,27,28)

Standard InChI Key:  BDBLPSCDXAOZCX-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: 447.55

Molecular Weight (Monoisotopic): 447.0824

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 106.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.92

CX Basic pKa: 2.70

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.96

References

1. Inamdar GS, Pandya AN, Thakar HM, Sudarsanam V, Kachler S, Sabbadin D, Moro S, Klotz KN, Vasu KK..  (2013)  New insight into adenosine receptors selectivity derived from a novel series of [5-substituted-4-phenyl-1,3-thiazol-2-yl] benzamides and furamides.,  63  [PMID:23685887] [10.1016/j.ejmech.2013.03.020]

Source

Source(1):

• Scientific Literature