ID: ALA4763016

Max Phase: Preclinical

Molecular Formula: C19H20FN3O3

Molecular Weight: 357.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21

Standard InChI:  InChI=1S/C19H20FN3O3/c1-23-14-10-21-17(22-11-5-7-12(24)8-6-11)9-16(14)26-15-4-2-3-13(20)18(15)19(23)25/h2-4,9-12,24H,5-8H2,1H3,(H,21,22)/t11-,12-

Standard InChI Key:  GFDDTDKCZCGJLM-HAQNSBGRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 357.39

Molecular Weight (Monoisotopic): 357.1489

AlogP: 3.32

#Rotatable Bonds: 2

Polar Surface Area: 74.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.50

CX LogP: 1.86

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -0.69

References

1. Sato M,Kondo T,Kohno Y,Seto S.  (2021)  Discovery of benzo[f]pyrido[4,3-b][1,4]oxazepin-10-one derivatives as orally available bromodomain and extra-terminal domain (BET) inhibitors with efficacy in an in vivo psoriatic animal model.,  34  [PMID:33549905] [10.1016/j.bmc.2021.116015]

Source

Source(1):

• Scientific Literature