AMUVATINIB HYDROCHLORIDE

ID: ALA2105685

Chembl Id: CHEMBL2105685

Cas Number: 2344677-92-3

PubChem CID: 16058702

Max Phase: Unknown

Molecular Formula: C23H22ClN5O3S

Molecular Weight: 447.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: HPK56 | HPK56 HCL | MP-470 HCI | MP-470.HCL | MP470 HCI | MP470.HCL | Amuvatinib hydrochloride|1055986-67-8|MP-470.HCL|Amuvatinib hydrochloride [USAN]|HPK56 HCL|MP470 HCI|MP470.HCL|MP-470 HCI|14L8O2K12B|N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;hydrochloride|Amuvatinib hydrochloride (USAN)|Amuvatinib hydrochloride (MP470 hydrochloride; HPK 56 hydrochloride)|UNII-14L8O2K12B|MP-470 HYDROCHLORIDE|SCHEMBL1686091|CHEMBL2105685|DTXSID40147206|AKOS0Show More⌵

Canonical SMILES:  Cl.S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1

Standard InChI:  InChI=1S/C23H21N5O3S.ClH/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21;/h1-6,11,13H,7-10,12,14H2,(H,24,32);1H

Standard InChI Key:  IKQFRXPMBGQJGE-UHFFFAOYSA-N

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: 447.52

Molecular Weight (Monoisotopic): 447.1365

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 75.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.33

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.19

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2.  (2013)  Pharmaceutical formulations comprising salts of a protein kinase inhibitor and methods of using same, 

Source

Source(2):

• USP Dictionary of USAN and International Drug Names
• Patent Bioactivity Data