ID: ALA3407939

Max Phase: Preclinical

Molecular Formula: C17H10ClFN4O2

Molecular Weight: 356.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1

Standard InChI:  InChI=1S/C17H10ClFN4O2/c18-14-9-20-22-15(14)17-21-16(23-25-17)10-1-5-12(6-2-10)24-13-7-3-11(19)4-8-13/h1-9H,(H,20,22)

Standard InChI Key:  MYRZKYMVKRPOFG-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: 356.74

Molecular Weight (Monoisotopic): 356.0476

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 76.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.98

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.84

References

1. Spink E, Ding D, Peng Z, Boudreau MA, Leemans E, Lastochkin E, Song W, Lichtenwalter K, O'Daniel PI, Testero SA, Pi H, Schroeder VA, Wolter WR, Antunes NT, Suckow MA, Vakulenko S, Chang M, Mobashery S..  (2015)  Structure-activity relationship for the oxadiazole class of antibiotics.,  58  (3): [PMID:25590813] [10.1021/jm501661f]

Source

Source(1):

• Scientific Literature