(R)-4-(1-(1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl)-1H-1,2,3-triazol-4-yl)benzenesulfonamide

ID: ALA4434661

Chembl Id: CHEMBL4434661

PubChem CID: 155510806

Max Phase: Preclinical

Molecular Formula: C21H29N5O3S

Molecular Weight: 431.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](C(=O)N1CC2CCC(CC2)C1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1

Standard InChI:  InChI=1S/C21H29N5O3S/c1-14(2)20(21(27)25-11-15-3-4-16(12-25)6-5-15)26-13-19(23-24-26)17-7-9-18(10-8-17)30(22,28)29/h7-10,13-16,20H,3-6,11-12H2,1-2H3,(H2,22,28,29)/t15?,16?,20-/m1/s1

Standard InChI Key:  LRWYPBLDQZXMND-ALLBUHFWSA-N

Alternative Forms

1. Parent:

   

   ALA4434661

   ---

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: 431.56

Molecular Weight (Monoisotopic): 431.1991

AlogP: 2.44

#Rotatable Bonds: 5

Polar Surface Area: 111.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -1.19

References

1. Prasher P, Sharma M..  (2019)  Tailored therapeutics based on 1,2,3-1H-triazoles: a mini review.,  10  (8): [PMID:31534652] [10.1039/C9MD00218A]

Source

Source(1):

• Scientific Literature