ID: ALA5276204

Max Phase: Preclinical

Molecular Formula: C21H19BrN2O4

Molecular Weight: 443.30

Representations

Canonical SMILES:  O=C(CNc1ccc(C(=O)/C=C/c2ccccc2Br)cc1)N[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C21H19BrN2O4/c22-17-4-2-1-3-14(17)7-10-19(25)15-5-8-16(9-6-15)23-13-20(26)24-18-11-12-28-21(18)27/h1-10,18,23H,11-13H2,(H,24,26)/b10-7+/t18-/m0/s1

Standard InChI Key:  PFJDBMHSBALKII-HKMNZKMDSA-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: 443.30

Molecular Weight (Monoisotopic): 442.0528

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.90

CX Basic pKa: 1.35

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.79

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