ID: ALA4854653

Max Phase: Preclinical

Molecular Formula: C17H17N3O6

Molecular Weight: 359.34

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1

Standard InChI:  InChI=1S/C17H17N3O6/c1-10(15(21)22)20(8-11-4-2-6-13(18-11)16(23)24)9-12-5-3-7-14(19-12)17(25)26/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t10-/m1/s1

Standard InChI Key:  SQRGCEONWJCEMN-SNVBAGLBSA-N

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

Properties

Molecular Weight: 359.34

Molecular Weight (Monoisotopic): 359.1117

AlogP: 1.35

#Rotatable Bonds: 8

Polar Surface Area: 140.92

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.75

CX Basic pKa: 6.49

CX LogP: -2.33

CX LogD: -8.14

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -0.59

References

1. Chen F, Bai M, Liu W, Kong H, Zhang T, Yao H, Zhang E, Du J, Qin S..  (2021)  H₂dpa derivatives containing pentadentate ligands: An acyclic adjuvant potentiates meropenem activity in vitro and in vivo against metallo-β-lactamase-producing Enterobacterales.,  224  [PMID:34303873] [10.1016/j.ejmech.2021.113702]

Source

Source(1):

• Scientific Literature