ID: ALA1760526

Max Phase: Preclinical

Molecular Formula: C12H12BrNO2

Molecular Weight: 282.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)N(CCCCBr)c2ccccc21

Standard InChI:  InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-10-6-2-1-5-9(10)11(15)12(14)16/h1-2,5-6H,3-4,7-8H2

Standard InChI Key:  YVKQIZORCPVLTC-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: 282.14

Molecular Weight (Monoisotopic): 281.0051

AlogP: 2.39

#Rotatable Bonds: 4

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: -0.73

References

1. Hans RH, Wiid IJ, van Helden PD, Wan B, Franzblau SG, Gut J, Rosenthal PJ, Chibale K..  (2011)  Novel thiolactone-isatin hybrids as potential antimalarial and antitubercular agents.,  21  (7): [PMID:21376591] [10.1016/j.bmcl.2011.02.008]

2. Singh P, Kaur S, Kumar V, Bedi PM, Mahajan MP, Sehar I, Pal HC, Saxena AK..  (2011)  Synthesis and in vitro cytotoxic evaluation of N-alkylbromo and N-alkylphthalimido-isatins.,  21  (10): [PMID:21482109] [10.1016/j.bmcl.2011.03.043]

3. Kidwai M, Jain A, Nemaysh V, Kumar R, Luthra PM.  (2013)  Efficient entry to diversely functionalized spirooxindoles from isatin and their biological activity,  22  (6): [10.1007/s00044-012-0249-x]

4. Singh A, Nisha, Bains T, Hahn HJ, Liu N, Tam C, Cheng LW, Kim J, Debnath A, Land KM, Kumar V..  (2017)  Design, Synthesis and Preliminary Antimicrobial Evaluation of N-Alkyl Chain Tethered C-5 Functionalized Bis-Isatins.,  8  (10): [PMID:29449910] [10.1039/C7MD00434F]

Source

Source(1):

• Scientific Literature