ID: ALA3408057

Max Phase: Preclinical

Molecular Formula: C21H18F3N5O2

Molecular Weight: 429.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1

Standard InChI:  InChI=1S/C21H18F3N5O2/c1-12(2)26-17-11-25-28-18(17)20-27-19(29-31-20)13-3-7-15(8-4-13)30-16-9-5-14(6-10-16)21(22,23)24/h3-12,26H,1-2H3,(H,25,28)

Standard InChI Key:  JMIWVMAESKNKBS-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: 429.40

Molecular Weight (Monoisotopic): 429.1413

AlogP: 5.76

#Rotatable Bonds: 6

Polar Surface Area: 88.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.59

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