ID: ALA3248863

Max Phase: Preclinical

Molecular Formula: C15H18N2O8S

Molecular Weight: 386.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](c2nc(C(N)=O)cs2)[C@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C15H18N2O8S/c1-6(18)22-4-10-11(23-7(2)19)12(24-8(3)20)13(25-10)15-17-9(5-26-15)14(16)21/h5,10-13H,4H2,1-3H3,(H2,16,21)/t10-,11-,12-,13-/m1/s1

Standard InChI Key:  IXDAHPLEDYPEFV-FDYHWXHSSA-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: 386.38

Molecular Weight (Monoisotopic): 386.0784

AlogP: 0.11

#Rotatable Bonds: 6

Polar Surface Area: 144.11

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: -0.71

CX LogD: -0.71

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 0.83

References

1. Srivastava PC, Pickering MV, Allen LB, Streeter DG, Campbell MT, Witkowski JT, Sidwell RW, Robins RK..  (1977)  Synthesis and antiviral activity of certain thiazole C-nucleosides.,  20  (2): [PMID:189032] [10.1021/jm00212a014]

Source

Source(1):

• Scientific Literature