ID: ALA4575429

Max Phase: Preclinical

Molecular Formula: C14H13Br2N3O3S

Molecular Weight: 463.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(Br)c2)nc1C

Standard InChI:  InChI=1S/C14H13Br2N3O3S/c1-3-22-13(21)12-7(2)18-14(23-12)19-17-6-8-4-9(15)11(20)10(16)5-8/h4-6,20H,3H2,1-2H3,(H,18,19)/b17-6+

Standard InChI Key:  OBIZIVMPEIPGAU-UBKPWBPPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 463.15

Molecular Weight (Monoisotopic): 460.9044

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 83.81

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.42

CX Basic pKa: 4.12

CX LogP: 5.00

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -1.63

References

1. Kovalenko OP, Volynets GP, Rybak MY, Starosyla SA, Gudzera OI, Lukashov SS, Bdzhola VG, Yarmoluk SM, Boshoff HI, Tukalo MA..  (2019)  Dual-target inhibitors of mycobacterial aminoacyl-tRNA synthetases among N-benzylidene-N'-thiazol-2-yl-hydrazines.,  10  (12): [PMID:32206244] [10.1039/C9MD00347A]

Source

Source(1):

• Scientific Literature