ID: ALA2070735

Max Phase: Preclinical

Molecular Formula: C14H18N8OS

Molecular Weight: 346.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1

Standard InChI:  InChI=1S/C14H18N8OS/c1-9-17-13(15)12-14(18-9)22(20-19-12)7-10-6-21(3-4-23-10)8-11-16-2-5-24-11/h2,5,10H,3-4,6-8H2,1H3,(H2,15,17,18)/t10-/m1/s1

Standard InChI Key:  QGTJGTFOISKMAD-SNVBAGLBSA-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: 346.42

Molecular Weight (Monoisotopic): 346.1324

AlogP: 0.47

#Rotatable Bonds: 4

Polar Surface Area: 107.87

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.23

CX LogP: 0.32

CX LogD: 0.32

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -2.24

References

1. DeNinno MP, Wright SW, Etienne JB, Olson TV, Rocke BN, Corbett JW, Kung DW, DiRico KJ, Andrews KM, Millham ML, Parker JC, Esler W, van Volkenburg M, Boyer DD, Houseknecht KL, Doran SD..  (2012)  Discovery of triazolopyrimidine-based PDE8B inhibitors: exceptionally ligand-efficient and lipophilic ligand-efficient compounds for the treatment of diabetes.,  22  (17): [PMID:22858141] [10.1016/j.bmcl.2012.06.079]

Source

Source(1):

• Scientific Literature