ID: ALA589549

Max Phase: Preclinical

Molecular Formula: C13H17N5

Molecular Weight: 243.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21

Standard InChI:  InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m0/s1

Standard InChI Key:  MTQYIGCUBBMQCJ-AEJSXWLSSA-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: 243.31

Molecular Weight (Monoisotopic): 243.1484

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.64

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -0.49

References

1. Scheiff AB, Yerande SG, El-Tayeb A, Li W, Inamdar GS, Vasu KK, Sudarsanam V, Müller CE..  (2010)  2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists.,  18  (6): [PMID:20188574] [10.1016/j.bmc.2010.01.072]

Source

Source(1):

• Scientific Literature