N'-(4-aminophenylsulfonyl)-N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

ID: ALA3786973

Chembl Id: CHEMBL3786973

PubChem CID: 53310757

Max Phase: Preclinical

Molecular Formula: C16H23N5O2S

Molecular Weight: 349.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2

Standard InChI:  InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)9-3-4-10-16)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,12,17H2,1H3,(H,18,20)

Standard InChI Key:  FIGQVKAQXFFDHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786973

   4-amino-N-[(2,3-diaza-spiro[4.4]non-3-en-2-yl)-ethylamino-methylene]-benzenesulfonamide

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

Calculated Properties

Molecular Weight: 349.46

Molecular Weight (Monoisotopic): 349.1572

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 100.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: 2.99

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -0.53

References

1. van Loevezijn A, Venhorst J, Iwema Bakker WI, Lange JH, de Looff W, Henzen R, de Vries J, van de Woestijne RP, den Hartog AP, Verhoog S, van der Neut MA, de Bruin NM, Kruse CG..  (2016)  Optimization of N'-(arylsulfonyl)pyrazoline-1-carboxamidines by exploiting a novel interaction site in the 5-HT6 antagonistic binding pocket.,  26  (6): [PMID:26876931] [10.1016/j.bmcl.2016.02.001]

Source

Source(1):

• Scientific Literature