ID: ALA606437

Max Phase: Preclinical

Molecular Formula: C17H19N5O3S

Molecular Weight: 373.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](CSCc2ccccc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H19N5O3S/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17?/m1/s1

Standard InChI Key:  FEUWMZLAKGHCOJ-IKYDMHQPSA-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: 373.44

Molecular Weight (Monoisotopic): 373.1209

AlogP: 0.96

#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: 1.01

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: 0.33

References

1. 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