ID: ALA2289348

Max Phase: Preclinical

Molecular Formula: C16H18N2O5

Molecular Weight: 318.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O

Standard InChI:  InChI=1S/C16H18N2O5/c1-4-6-10-7-5-8-11(14(10)15(19)20)23-16-17-12(21-2)9-13(18-16)22-3/h5,7-9H,4,6H2,1-3H3,(H,19,20)

Standard InChI Key:  CUNMYSKHQSCUIT-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: 318.33

Molecular Weight (Monoisotopic): 318.1216

AlogP: 2.94

#Rotatable Bonds: 7

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: 4.16

CX LogD: 0.75

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.36

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