ROXATIDINE

ID: ALA4802233

Chembl Id: CHEMBL4802233

Cas Number: 78273-80-0

PubChem CID: 91276

Product Number: R649145

Max Phase: Phase

Molecular Formula: C17H26N2O3

Molecular Weight: 306.41

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Desacetyl-tzu-0460 | Roxatidine | Roxit | ROXATIDINE|78273-80-0|Desacetyl-tzu-0460|2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide|IV9VHT3YUM|Roxatidine (INN)|ROXATIDINE [INN]|2-hydroxy-N-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)acetamide|Acetamide, 2-hydroxy-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-|Acetamide, 2-hydroxy-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-|Roxatidine [INN:BAN]|UNII-IV9VHT3YUM|Roxit (TN)|ROXATIDINE [VANDF]|SCHEMBL1394|ROXATIDINE [WHO-DD]|CHEMBL480Show More⌵

Canonical SMILES:  O=C(CO)NCCCOc1cccc(CN2CCCCC2)c1

Standard InChI:  InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)

Standard InChI Key:  BCCREUFCSIMJFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4802233

   Roxatidine

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.41

Molecular Weight (Monoisotopic): 306.1943

AlogP: 1.55

#Rotatable Bonds: 8

Polar Surface Area: 61.80

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa: 8.74

CX LogP: 0.87

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.23

References

1. WHO Anatomical Therapeutic Chemical Classification, 

2. Unpublished dataset, 

Source

Source(2):

• WHO Anatomical Therapeutic Chemical Classification
• Active Ingredient of a Prodrug