ID: ALA3290650

Max Phase: Preclinical

Molecular Formula: C11H14N4O2

Molecular Weight: 234.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nccn2c([C@@H]3CC[C@@H](O)[C@H]3O)cnc12

Standard InChI:  InChI=1S/C11H14N4O2/c12-10-11-14-5-7(15(11)4-3-13-10)6-1-2-8(16)9(6)17/h3-6,8-9,16-17H,1-2H2,(H2,12,13)/t6-,8+,9-/m0/s1

Standard InChI Key:  BDFNQTDHTKBKRY-ZQARSLAVSA-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: 234.26

Molecular Weight (Monoisotopic): 234.1117

AlogP: -0.09

#Rotatable Bonds: 1

Polar Surface Area: 96.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.65

CX Basic pKa: 3.90

CX LogP: -1.60

CX LogD: -1.60

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 0.42

References

1. Converso A, Hartingh T, Fraley ME, Garbaccio RM, Hartman GD, Huang SY, Majercak JM, McCampbell A, Na SJ, Ray WJ, Savage MJ, Wolffe C, Yeh S, Yu Y, White R, Zhang R..  (2014)  Adenosine analogue inhibitors of S-adenosylhomocysteine hydrolase.,  24  (12): [PMID:24813734] [10.1016/j.bmcl.2014.04.034]

Source

Source(1):

• Scientific Literature