ID: ALA4214187

Max Phase: Preclinical

Molecular Formula: C19H19F2N3O2

Molecular Weight: 359.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21

Standard InChI:  InChI=1S/C19H19F2N3O2/c20-12-2-4-17-15(8-12)16-9-13(21)3-5-18(16)24(17)11-14(25)10-23-7-1-6-22-19(23)26/h2-5,8-9,14,25H,1,6-7,10-11H2,(H,22,26)

Standard InChI Key:  XZZASUAWQQKFQK-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: 359.38

Molecular Weight (Monoisotopic): 359.1445

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 57.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.87

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.90

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