ID: ALA1313885

Max Phase: Preclinical

Molecular Formula: C17H13BrF4N2O4

Molecular Weight: 465.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(COc2ccccc2Br)o1)N1N=C(C(F)F)CC1(O)C(F)F

Standard InChI:  InChI=1S/C17H13BrF4N2O4/c18-10-3-1-2-4-12(10)27-8-9-5-6-13(28-9)15(25)24-17(26,16(21)22)7-11(23-24)14(19)20/h1-6,14,16,26H,7-8H2

Standard InChI Key:  UYAGNELDKQZYBO-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: 465.20

Molecular Weight (Monoisotopic): 463.9995

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.25

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays