N-(2-(4-(3-(4-Amino-5-chloro-2-methoxyphenyl)-3-oxopropyl)piperidin-1-yl)ethyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-sulfonamide

ID: ALA4751353

Chembl Id: CHEMBL4751353

PubChem CID: 162652332

Max Phase: Preclinical

Molecular Formula: C26H35ClN4O5S

Molecular Weight: 551.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)CC1

Standard InChI:  InChI=1S/C26H35ClN4O5S/c1-30-13-14-36-25-6-4-19(15-23(25)30)37(33,34)29-9-12-31-10-7-18(8-11-31)3-5-24(32)20-16-21(27)22(28)17-26(20)35-2/h4,6,15-18,29H,3,5,7-14,28H2,1-2H3

Standard InChI Key:  GUQCSKQYSTXJIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751353

   ---

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: 551.11

Molecular Weight (Monoisotopic): 550.2017

AlogP: 3.41

#Rotatable Bonds: 10

Polar Surface Area: 114.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.49

CX Basic pKa: 6.99

CX LogP: 2.68

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.34

References

1. Yahiaoui S,Hamidouche K,Ballandonne C,Davis A,de Oliveira Santos JS,Freret T,Boulouard M,Rochais C,Dallemagne P.  (2016)  Design, synthesis, and pharmacological evaluation of multitarget-directed ligands with both serotonergic subtype 4 receptor (5-HT4R) partial agonist and 5-HT6R antagonist activities, as potential treatment of Alzheimer's disease.,  121  [PMID:27266998] [10.1016/j.ejmech.2016.05.048]

Source

Source(1):

• Scientific Literature