ID: ALA4286669

Max Phase: Preclinical

Molecular Formula: C21H16Br2N2O4

Molecular Weight: 520.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)N(CCCCCN2C(=O)C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21

Standard InChI:  InChI=1S/C21H16Br2N2O4/c22-12-4-6-16-14(10-12)18(26)20(28)24(16)8-2-1-3-9-25-17-7-5-13(23)11-15(17)19(27)21(25)29/h4-7,10-11H,1-3,8-9H2

Standard InChI Key:  PGJGDBRAPHGBEI-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: 520.18

Molecular Weight (Monoisotopic): 517.9477

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.47

References

1. 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