4-((2-decanoylhydrazono)methyl)phenyl 3-bromobenzoate

ID: ALA3134407

Chembl Id: CHEMBL3134407

PubChem CID: 9624118

Max Phase: Preclinical

Molecular Formula: C24H29BrN2O3

Molecular Weight: 473.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C24H29BrN2O3/c1-2-3-4-5-6-7-8-12-23(28)27-26-18-19-13-15-22(16-14-19)30-24(29)20-10-9-11-21(25)17-20/h9-11,13-18H,2-8,12H2,1H3,(H,27,28)/b26-18+

Standard InChI Key:  MAWOUXUVCBPNNV-NLRVBDNBSA-N

Alternative Forms

1. Parent:

   

   ALA3134407

   4-[(E)-(2-decanoylhydrazono)methyl]phenyl 3-bromobenzoate

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

Calculated Properties

Molecular Weight: 473.41

Molecular Weight (Monoisotopic): 472.1362

AlogP: 6.26

#Rotatable Bonds: 12

Polar Surface Area: 67.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.86

CX Basic pKa: 1.73

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.13

Np Likeness Score: -1.04

References

1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D..  (2013)  Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors.,  4  (12): [PMID:24363888] [10.1039/c3md00238a]

Source

Source(1):

• Scientific Literature