ID: ALA229192

Max Phase: Preclinical

Molecular Formula: C15H10BrN5O3S

Molecular Weight: 420.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C15H10BrN5O3S/c16-8-1-3-9(4-2-8)17-15(25)20-19-13-11-7-10(21(23)24)5-6-12(11)18-14(13)22/h1-7H,(H2,17,20,25)(H,18,19,22)

Standard InChI Key:  ATAHGWRTOBUEKE-UHFFFAOYSA-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: 420.25

Molecular Weight (Monoisotopic): 418.9688

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 108.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.37

CX Basic pKa:

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -2.00

References

1. Karali N, Gürsoy A, Kandemirli F, Shvets N, Kaynak FB, Ozbey S, Kovalishyn V, Dimoglo A..  (2007)  Synthesis and structure-antituberculosis activity relationship of 1H-indole-2,3-dione derivatives.,  15  (17): [PMID:17561405] [10.1016/j.bmc.2007.05.063]

2. Pervez H, Manzoor N, Yaqub M, Nasim F, Khan KM.  (2012)  Synthesis and biological evaluation of some N4-substituted 5-nitroisatin-3-thiosemicarbazones,  21  (9): [10.1007/s00044-011-9745-7]

Source

Source(1):

• Scientific Literature