ID: ALA4458494

Max Phase: Preclinical

Molecular Formula: C32H34N4O6

Molecular Weight: 570.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN(CCN(Cc2ccc(OC)cc2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)cc1

Standard InChI:  InChI=1S/C32H34N4O6/c1-41-27-13-9-23(10-14-27)19-35(21-25-5-3-7-29(33-25)31(37)38)17-18-36(20-24-11-15-28(42-2)16-12-24)22-26-6-4-8-30(34-26)32(39)40/h3-16H,17-22H2,1-2H3,(H,37,38)(H,39,40)

Standard InChI Key:  CWMIEAGQVWLUNE-UHFFFAOYSA-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: 570.65

Molecular Weight (Monoisotopic): 570.2478

AlogP: 4.59

#Rotatable Bonds: 15

Polar Surface Area: 125.32

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.72

CX Basic pKa: 7.53

CX LogP: -0.12

CX LogD: -1.50

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

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