ID: ALA2289337

Max Phase: Preclinical

Molecular Formula: C13H11BrN2O5

Molecular Weight: 355.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Oc2ccc(Br)cc2C(=O)O)n1

Standard InChI:  InChI=1S/C13H11BrN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)

Standard InChI Key:  VBQMYESVCNAXKQ-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: 355.14

Molecular Weight (Monoisotopic): 353.9851

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 90.77

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa: 0.03

CX LogP: 3.53

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.90

References

1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T.  (1996)  Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids,  21  (3): [10.1584/jpestics.21.293]

Source

Source(1):

• Scientific Literature