ID: ALA4213358

Max Phase: Preclinical

Molecular Formula: C20H21F2N3O2

Molecular Weight: 373.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O

Standard InChI:  InChI=1S/C20H21F2N3O2/c1-23-7-2-8-24(20(23)27)11-15(26)12-25-18-5-3-13(21)9-16(18)17-10-14(22)4-6-19(17)25/h3-6,9-10,15,26H,2,7-8,11-12H2,1H3

Standard InChI Key:  WFBMCRAHZICBCU-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: 373.40

Molecular Weight (Monoisotopic): 373.1602

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 48.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.95

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