4-((1-(2-(1H-indol-3-yl)ethyl)-5-cyano-4-methyl-2,6-dioxo-1,2-dihydropyridin-3(6H)-ylidene)methylamino)benzenesulfonamide

ID: ALA4442234

Chembl Id: CHEMBL4442234

PubChem CID: 135649439

Max Phase: Preclinical

Molecular Formula: C24H21N5O4S

Molecular Weight: 475.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C#N)C(=O)N(CCc2c[nH]c3ccccc23)C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C24H21N5O4S/c1-15-20(12-25)23(30)29(11-10-16-13-28-22-5-3-2-4-19(16)22)24(31)21(15)14-27-17-6-8-18(9-7-17)34(26,32)33/h2-9,13-14,27-28H,10-11H2,1H3,(H2,26,32,33)/b21-14-

Standard InChI Key:  KBYNFFPNANAEMI-STZFKDTASA-N

Alternative Forms

1. Parent:

   

   ALA4442234

   ---

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: 475.53

Molecular Weight (Monoisotopic): 475.1314

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 149.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.82

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.43

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