ID: ALA5280601

Max Phase: Preclinical

Molecular Formula: C22H22N2O5

Molecular Weight: 394.43

Representations

Canonical SMILES:  COc1cccc(/C=C/C(=O)c2ccc(NCC(=O)N[C@H]3CCOC3=O)cc2)c1

Standard InChI:  InChI=1S/C22H22N2O5/c1-28-18-4-2-3-15(13-18)5-10-20(25)16-6-8-17(9-7-16)23-14-21(26)24-19-11-12-29-22(19)27/h2-10,13,19,23H,11-12,14H2,1H3,(H,24,26)/b10-5+/t19-/m0/s1

Standard InChI Key:  AWZFHHIDDWLUEC-GSXXRBPTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 394.43

Molecular Weight (Monoisotopic): 394.1529

AlogP: 2.43

#Rotatable Bonds: 8

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.90

CX Basic pKa: 1.35

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.61

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature