[3H]Tiotropium bromide

ID: ALA3526300

Chembl Id: CHEMBL3526300

PubChem CID: 15057855

Max Phase: Preclinical

Molecular Formula: C19H22BrNO4S2

Molecular Weight: 392.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12.[Br-]

Standard InChI:  InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13-,16+,17-;/m1./s1

Standard InChI Key:  DQHNAVOVODVIMG-GBYIITFCSA-M

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: 392.52

Molecular Weight (Monoisotopic): 392.0985

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.35

CX Basic pKa:

CX LogP: -1.76

CX LogD: -1.75

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: 0.51

References

1. Nakanishi T, Haruta T, Shirasaka Y, Tamai I..  (2011)  Organic cation transporter-mediated renal secretion of ipratropium and tiotropium in rats and humans.,  39  (1): [PMID:20962061] [10.1124/dmd.110.035402]

Source

Source(1):

• Scientific Literature