ID: ALA62847

Max Phase: Preclinical

Molecular Formula: C13H19N5O3S

Molecular Weight: 325.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13?/m1/s1

Standard InChI Key:  IVGJMPBYPXLAAV-RJNFYWFKSA-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: 325.39

Molecular Weight (Monoisotopic): 325.1209

AlogP: 0.17

#Rotatable Bonds: 5

Polar Surface Area: 119.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa: 3.94

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 0.60

References

1. Sufrin JR, Spiess AJ, Kramer DL, Libby PR, Miller JT, Bernacki RJ, Lee YH, Borchardt RT, Porter CW..  (1991)  Targeting 5'-deoxy-5'-(methylthio)adenosine phosphorylase by 5'-haloalkyl analogues of 5'-deoxy-5'-(methylthio)adenosine.,  34  (8): [PMID:1908523] [10.1021/jm00112a039]

2. Matsuda A, Kosaki H, Saitoh Y, Yoshimura Y, Minakawa N, Nakata H..  (1998)  Nucleosides and nucleotides. 177. 9-(6,7-dideoxy-beta-D-allo-hept-5- ynofuranosyl)adenine: a selective and potent ligand for P3 purinoceptor-like protein.,  41  (15): [PMID:9667957] [10.1021/jm9802822]

Source

Source(1):

• Scientific Literature