ID: ALA607988

Max Phase: Preclinical

Molecular Formula: C16H17N5O3S

Molecular Weight: 359.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](CSc2ccccc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H17N5O3S/c17-14-11-15(19-7-18-14)21(8-20-11)16-13(23)12(22)10(24-16)6-25-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H2,17,18,19)/t10-,12-,13-,16?/m1/s1

Standard InChI Key:  QVFVRQNGWNWFTF-AARXTDBFSA-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: 359.41

Molecular Weight (Monoisotopic): 359.1052

AlogP: 0.82

#Rotatable Bonds: 4

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: 0.77

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.39

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