ID: ALA1651364

Max Phase: Preclinical

Molecular Formula: C11H14N4O4S

Molecular Weight: 298.32

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-25740
Synonyms from Alternative Forms(1):

Canonical SMILES:  CSc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

Standard InChI:  InChI=1S/C11H14N4O4S/c1-20-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)19-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7-,8-,10-/m1/s1

Standard InChI Key:  AQBXLSVGUYASIQ-FDDDBJFASA-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: 298.32

Molecular Weight (Monoisotopic): 298.0736

AlogP: -0.84

#Rotatable Bonds: 3

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 3.22

CX LogP: -0.55

CX LogD: -0.55

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.50

Np Likeness Score: 0.42

References

1. Gillerman I, Fischer B..  (2011)  Investigations into the origin of the molecular recognition of several adenosine deaminase inhibitors.,  54  (1): [PMID:21138280] [10.1021/jm101286g]

2. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J..  (2011)  Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening.,  21  (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]

Source

Source(1):

• Scientific Literature