6,6'-(Ethane-1,2-diylbis(azanediyl))bis(methylene)dipicolinic acid

ID: ALA4554627

Chembl Id: CHEMBL4554627

PubChem CID: 58567052

Max Phase: Preclinical

Molecular Formula: C16H18N4O4

Molecular Weight: 330.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1

Standard InChI:  InChI=1S/C16H18N4O4/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24)

Standard InChI Key:  CCZACPBJJXGQBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554627

   6-[[2-[(6-Carboxypyridin-2-yl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.34

Molecular Weight (Monoisotopic): 330.1328

AlogP: 0.75

#Rotatable Bonds: 9

Polar Surface Area: 124.44

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.65

CX Basic pKa: 8.15

CX LogP: -3.49

CX LogD: -5.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -0.66

References

1. Shi XF, Wang MM, Huang SC, Han JX, Chu WC, Xiao C, Zhang E, Qin S..  (2019)  H₂depda: An acyclic adjuvant potentiates meropenem activity in vitro against metallo-β-lactamase-producing enterobacterales.,  167  [PMID:30776696] [10.1016/j.ejmech.2019.01.083]

Source

Source(1):

• Scientific Literature