ID: ALA2272261

Max Phase: Preclinical

Molecular Formula: C20H20BrN3O4

Molecular Weight: 446.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NC(=O)Cn2c(COc3c(C)cc(Br)cc3C)noc2=O)c1

Standard InChI:  InChI=1S/C20H20BrN3O4/c1-12-5-4-6-16(7-12)22-18(25)10-24-17(23-28-20(24)26)11-27-19-13(2)8-15(21)9-14(19)3/h4-9H,10-11H2,1-3H3,(H,22,25)

Standard InChI Key:  XGPSDZLHXDLALO-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: 446.30

Molecular Weight (Monoisotopic): 445.0637

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 86.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.14

CX Basic pKa:

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.93

References

1. KIM HT, MIN JY, CHOI GJ, KIM J, KIM BS, CHUNG YR, KIM BT, KIM YS, YAMAGUCHI I, CHO KY.  (2002)  Synthesis of a New 1, 2, 4-Oxadiazol-5-one Derivative, KC10017, and Its Controlling Activity against Rice Blast Disease Caused by Magnaporthe grisea,  27  (3): [10.1584/jpestics.27.229]

Source

Source(1):

• Scientific Literature