ID: ALA3740704

Max Phase: Preclinical

Molecular Formula: C18H23BrF3N5O4

Molecular Weight: 396.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCn2cc(C(=O)NCCCCN)nn2)cc1Br.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H22BrN5O2.C2HF3O2/c1-24-15-5-4-12(10-13(15)17)6-9-22-11-14(20-21-22)16(23)19-8-3-2-7-18;3-2(4,5)1(6)7/h4-5,10-11H,2-3,6-9,18H2,1H3,(H,19,23);(H,6,7)

Standard InChI Key:  ZPDPWPKSLUZODY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.29

Molecular Weight (Monoisotopic): 395.0957

AlogP: 1.76

#Rotatable Bonds: 9

Polar Surface Area: 95.06

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa: 9.90

CX LogP: 1.78

CX LogD: -0.51

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.33

References

1. Andjouh S, Blache Y..  (2015)  Click-based synthesis of bromotyrosine alkaloid analogs as potential anti-biofilm leads for SAR studies.,  25  (24): [PMID:26564265] [10.1016/j.bmcl.2015.10.073]

Source

Source(1):

• Scientific Literature