ID: ALA459510

Max Phase: Preclinical

Molecular Formula: C20H13N3O7S

Molecular Weight: 439.41

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-7223
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1

Standard InChI:  InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)/b22-21+

Standard InChI Key:  GDHWAXDSTKHEAZ-QURGRASLSA-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: 439.41

Molecular Weight (Monoisotopic): 439.0474

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 162.69

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.67

CX Basic pKa:

CX LogP: 2.72

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: -0.56

References

1. Cho Y, Ioerger TR, Sacchettini JC..  (2008)  Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening.,  51  (19): [PMID:18778048] [10.1021/jm800328v]

2. Glanzer JG, Liu S, Oakley GG..  (2011)  Small molecule inhibitor of the RPA70 N-terminal protein interaction domain discovered using in silico and in vitro methods.,  19  (8): [PMID:21459001] [10.1016/j.bmc.2011.03.012]

3. Brear P, North A, Iegre J, Hadje Georgiou K, Lubin A, Carro L, Green W, Sore HF, Hyvönen M, Spring DR..  (2018)  Novel non-ATP competitive small molecules targeting the CK2 α/β interface.,  26  (11): [PMID:29759799] [10.1016/j.bmc.2018.05.011]

Source

Source(1):

• Scientific Literature