Granisetron

ID: ALA399538

Chembl Id: CHEMBL399538

Max Phase: Preclinical

Molecular Formula: C18H24N4O

Molecular Weight: 312.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2

Standard InChI:  InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+

Standard InChI Key:  MFWNKCLOYSRHCJ-AGUYFDCRSA-N

Alternative Forms

1. Parent:

   

   ALA399538

   ---

Molecule Features

Natural Product: Yes

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: 312.42

Molecular Weight (Monoisotopic): 312.1950

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 1.88

CX LogD: 0.27

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.06

References

1. Iwata M, Hirose L, Kohara H, Liao J, Sawada R, Akiyoshi S, Tani K, Yamanishi Y..  (2018)  Pathway-Based Drug Repositioning for Cancers: Computational Prediction and Experimental Validation.,  61  (21): [PMID:30371064] [10.1021/acs.jmedchem.8b01044]

Source

Source(1):

• Scientific Literature