ID: ALA4212530

Max Phase: Preclinical

Molecular Formula: C19H18F2N2O2

Molecular Weight: 344.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21

Standard InChI:  InChI=1S/C19H18F2N2O2/c20-12-3-5-17-15(8-12)16-9-13(21)4-6-18(16)23(17)11-14(24)10-22-7-1-2-19(22)25/h3-6,8-9,14,24H,1-2,7,10-11H2

Standard InChI Key:  HGNBVXZRIOJJQX-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: 344.36

Molecular Weight (Monoisotopic): 344.1336

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 45.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -0.98

References

1. Humphries PS, Bersot R, Kincaid J, Mabery E, McCluskie K, Park T, Renner T, Riegler E, Steinfeld T, Turtle ED, Wei ZL, Willis E..  (2018)  Carbazole-containing amides and ureas: Discovery of cryptochrome modulators as antihyperglycemic agents.,  28  (3): [PMID:29292223] [10.1016/j.bmcl.2017.12.051]

Source

Source(1):

• Scientific Literature