ID: ALA2289312

Max Phase: Preclinical

Molecular Formula: C17H20N2O7

Molecular Weight: 364.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O

Standard InChI:  InChI=1S/C17H20N2O7/c1-4-24-8-9-25-11-6-5-7-12(15(11)16(20)21)26-17-18-13(22-2)10-14(19-17)23-3/h5-7,10H,4,8-9H2,1-3H3,(H,20,21)

Standard InChI Key:  YEMJHWXICZCXCO-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: 364.35

Molecular Weight (Monoisotopic): 364.1271

AlogP: 2.40

#Rotatable Bonds: 10

Polar Surface Area: 109.23

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.15

CX Basic pKa: 0.03

CX LogP: 2.91

CX LogD: -0.54

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -0.67

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