ID: ALA3739834

Max Phase: Preclinical

Molecular Formula: C17H18ClF2N3O2

Molecular Weight: 369.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(C(=O)NC)c1=O

Standard InChI:  InChI=1S/C17H18ClF2N3O2/c1-4-9(2)8-23-14(12-10(19)6-5-7-11(12)20)15(18)22-13(17(23)25)16(24)21-3/h5-7,9H,4,8H2,1-3H3,(H,21,24)/t9-/m0/s1

Standard InChI Key:  VGTMWNYEWISZNU-VIFPVBQESA-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: 369.80

Molecular Weight (Monoisotopic): 369.1056

AlogP: 3.25

#Rotatable Bonds: 5

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -0.97

References

1. Taggi AE, Stevenson TM, Bereznak JF, Sharpe PL, Gutteridge S, Forman R, Bisaha JJ, Cordova D, Crompton M, Geist L, Kovacs P, Marshall E, Sheth R, Stavis C, Tseng CP..  (2016)  Tubulin modulating antifungal and antiproliferative pyrazinone derivatives.,  24  (3): [PMID:26386818] [10.1016/j.bmc.2015.08.038]

Source

Source(1):

• Scientific Literature