(2R,8R)-8-Fluoromethyl-2,6-dimethyl-5-oxo-1,2,5,6,8,9-hexahydro-4H-7-oxa-3,6,9a,10-tetraaza-benzo[a]azulene-3-carboxylic acid(3-cyano-4-fluoro-phenyl)-amide

ID: ALA5091055

Chembl Id: CHEMBL5091055

PubChem CID: 145434653

Max Phase: Preclinical

Molecular Formula: C20H20F2N6O3

Molecular Weight: 430.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)O[C@@H](CF)C3

Standard InChI:  InChI=1S/C20H20F2N6O3/c1-11-5-17-15(18-19(29)26(2)31-14(7-21)9-28(18)25-17)10-27(11)20(30)24-13-3-4-16(22)12(6-13)8-23/h3-4,6,11,14H,5,7,9-10H2,1-2H3,(H,24,30)/t11-,14+/m1/s1

Standard InChI Key:  UEQSQEBFCCYEFD-RISCZKNCSA-N

Alternative Forms

1. Parent:

   

   ALA5091055

   ---

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

Calculated Properties

Molecular Weight: 430.42

Molecular Weight (Monoisotopic): 430.1565

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 103.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.32

CX Basic pKa: 0.41

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.79

Np Likeness Score: -1.37

References

1. Kuduk SD, Stoops B, Lam AM, Espiritu C, Vogel R, Lau V, Klumpp K, Flores OA, Hartman GD..  (2021)  Oxadiazepinone HBV capsid assembly modulators.,  52  [PMID:34492302] [10.1016/j.bmcl.2021.128353]

2. Kuduk SD, DeRatt LG, Stoops B, Shaffer P, Lam AM, Espiritu C, Vogel R, Lau V, Flores OA, Hartman GD..  (2022)  Diazepinone HBV capsid assembly modulators.,  72  [PMID:35644301] [10.1016/j.bmcl.2022.128823]

Source

Source(1):

• Scientific Literature