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

ID: ALA4746550

Chembl Id: CHEMBL4746550

PubChem CID: 162648923

Max Phase: Preclinical

Molecular Formula: C25H31ClN4O6S

Molecular Weight: 551.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1

Standard InChI:  InChI=1S/C25H31ClN4O6S/c1-35-24-14-20(27)19(26)13-18(24)22(31)4-2-16-6-9-30(10-7-16)11-8-28-37(33,34)17-3-5-23-21(12-17)29-25(32)15-36-23/h3,5,12-14,16,28H,2,4,6-11,15,27H2,1H3,(H,29,32)

Standard InChI Key:  ALXDGJDXXUWAPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746550

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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: 551.07

Molecular Weight (Monoisotopic): 550.1653

AlogP: 2.92

#Rotatable Bonds: 10

Polar Surface Area: 140.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.26

CX Basic pKa: 6.92

CX LogP: 1.68

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.29

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