4-Methoxy-N,2,6-trimethyl-N-[2-[2-[4-(1-methyl-4-piperidinyl)-1-piperazinyl]-2-oxoethoxy]ethyl]benzenesulfonamide

ID: ALA2087421

Chembl Id: CHEMBL2087421

PubChem CID: 11340940

Max Phase: Preclinical

Molecular Formula: C24H40N4O5S

Molecular Weight: 496.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1

Standard InChI:  InChI=1S/C24H40N4O5S/c1-19-16-22(32-5)17-20(2)24(19)34(30,31)26(4)14-15-33-18-23(29)28-12-10-27(11-13-28)21-6-8-25(3)9-7-21/h16-17,21H,6-15,18H2,1-5H3

Standard InChI Key:  TYDKAHFZLFMNQX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2087421

   4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]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: 496.67

Molecular Weight (Monoisotopic): 496.2719

AlogP: 1.19

#Rotatable Bonds: 9

Polar Surface Area: 82.63

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.81

CX LogP: 0.84

CX LogD: -0.59

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.40

References

1. Barth M, Bondoux M, Luccarini JM, Peyrou V, Dodey P, Pruneau D, Massardier C, Paquet JL..  (2012)  From bradykinin B2 receptor antagonists to orally active and selective bradykinin B1 receptor antagonists.,  55  (6): [PMID:22369198] [10.1021/jm2016057]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data