N-(3-chloro-4-fluorophenyl)-3-((3S,6R)-3,6-dihydroxyazepan-1-ylsulfonyl)-4-fluorobenzamide

ID: ALA4574436

Chembl Id: CHEMBL4574436

PubChem CID: 118230222

Max Phase: Preclinical

Molecular Formula: C19H19ClF2N2O5S

Molecular Weight: 460.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2C[C@H](O)CC[C@H](O)C2)c1

Standard InChI:  InChI=1S/C19H19ClF2N2O5S/c20-15-8-12(2-6-16(15)21)23-19(27)11-1-5-17(22)18(7-11)30(28,29)24-9-13(25)3-4-14(26)10-24/h1-2,5-8,13-14,25-26H,3-4,9-10H2,(H,23,27)/t13-,14+

Standard InChI Key:  HOSYNOKQENUKRP-OKILXGFUSA-N

Alternative Forms

1. Parent:

   

   ALA4574436

   N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide

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: 460.89

Molecular Weight (Monoisotopic): 460.0671

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 106.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.81

References

1. Kuduk SD, Lam AM, Espiritu C, Vogel R, Lau V, Klumpp K, Flores OA, Hartman GD..  (2019)  SAR studies in the sulfonyl carboxamide class of HBV capsid assembly modulators.,  29  (16): [PMID:31227344] [10.1016/j.bmcl.2019.05.029]

2. Kuduk SD,Stoops B,Alexander R,Lam AM,Espiritu C,Vogel R,Lau V,Klumpp K,Flores OA,Hartman GD.  (2021)  Identification of a new class of HBV capsid assembly modulator.,  39  [PMID:33610748] [10.1016/j.bmcl.2021.127848]

Source

Source(1):

• Scientific Literature