(2-(Benzyloxy)-4-(4,5-dibromo-1H-pyrrole-2-carboxamido)benzoyl)glycine

ID: ALA4166507

Chembl Id: CHEMBL4166507

PubChem CID: 145952916

Max Phase: Preclinical

Molecular Formula: C21H17Br2N3O5

Molecular Weight: 551.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1OCc1ccccc1

Standard InChI:  InChI=1S/C21H17Br2N3O5/c22-15-9-16(26-19(15)23)21(30)25-13-6-7-14(20(29)24-10-18(27)28)17(8-13)31-11-12-4-2-1-3-5-12/h1-9,26H,10-11H2,(H,24,29)(H,25,30)(H,27,28)

Standard InChI Key:  IOHVVQZPYZGOCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4166507

   ---

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: 551.19

Molecular Weight (Monoisotopic): 548.9535

AlogP: 4.19

#Rotatable Bonds: 8

Polar Surface Area: 120.52

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.18

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: -0.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -0.68

References

1. Durcik M, Lovison D, Skok Ž, Durante Cruz C, Tammela P, Tomašič T, Benedetto Tiz D, Draskovits G, Nyerges Á, Pál C, Ilaš J, Peterlin Mašič L, Kikelj D, Zidar N..  (2018)  New N-phenylpyrrolamide DNA gyrase B inhibitors: Optimization of efficacy and antibacterial activity.,  154  [PMID:29778894] [10.1016/j.ejmech.2018.05.011]

Source

Source(1):

• Scientific Literature