ID: ALA3706695

Max Phase: Preclinical

Molecular Formula: C19H5ClN10O12S

Molecular Weight: 632.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1/N=c1\sc2cc(Cl)ccc2n1-c1c([N+](=O)[O-])cc([N+](=O)[O-])c2no[n+]([O-])c12

Standard InChI:  InChI=1S/C19H5ClN10O12S/c20-6-1-2-7-12(3-6)43-19(21-13-8(25(31)32)4-9(26(33)34)14-17(13)29(39)41-22-14)24(7)16-11(28(37)38)5-10(27(35)36)15-18(16)30(40)42-23-15/h1-5H/b21-19-

Standard InChI Key:  RXXVSRLMGFVAAJ-VZCXRCSSSA-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: 632.83

Molecular Weight (Monoisotopic): 631.9498

AlogP: 2.76

#Rotatable Bonds: 6

Polar Surface Area: 295.79

Molecular Species: NEUTRAL

HBA: 17

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -0.91

References

1. Chugunova E, Boga C, Sazykin I, Cino S, Micheletti G, Mazzanti A, Sazykina M, Burilov A, Khmelevtsova L, Kostina N..  (2015)  Synthesis and antimicrobial activity of novel structural hybrids of benzofuroxan and benzothiazole derivatives.,  93  [PMID:25707015] [10.1016/j.ejmech.2015.02.023]

Source

Source(1):

• Scientific Literature