4-(2-((1-(3-chloro-4-methylcyclohexyl)-3,5-dioxopyrazolidin-4-ylidene)methyl)-1H-pyrrol-1-yl)benzenesulfonamide

ID: ALA4474137

Chembl Id: CHEMBL4474137

PubChem CID: 155536638

Max Phase: Preclinical

Molecular Formula: C21H23ClN4O4S

Molecular Weight: 462.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCC(N2NC(=O)/C(=C\c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)CC1Cl

Standard InChI:  InChI=1S/C21H23ClN4O4S/c1-13-4-5-16(12-19(13)22)26-21(28)18(20(27)24-26)11-15-3-2-10-25(15)14-6-8-17(9-7-14)31(23,29)30/h2-3,6-11,13,16,19H,4-5,12H2,1H3,(H,24,27)(H2,23,29,30)/b18-11+

Standard InChI Key:  KMOHTDMBEFDDSB-WOJGMQOQSA-N

Alternative Forms

1. Parent:

   

   ALA4474137

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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: 462.96

Molecular Weight (Monoisotopic): 462.1129

AlogP: 2.18

#Rotatable Bonds: 4

Polar Surface Area: 114.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.28

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.07

References

1. Rasaeifar B, Lupala CS, Gomez-Gutierrez P, Perez JJ..  (2019)  Molecular features characterizing non-peptide selectivity to the human B1 and B2 bradykinin receptors.,  29  (1): [PMID:30466897] [10.1016/j.bmcl.2018.11.026]

Source

Source(1):

• Scientific Literature