INFIGRATINIB

ID: ALA1852688

Chembl Id: CHEMBL1852688

Max Phase: Approved

First Approval: 2021

Molecular Formula: C26H31Cl2N7O3

Molecular Weight: 560.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bgj-398 | Infigratinib | BGJ-398 | BGJ398 | MVP-BGJ398 | NVP-BGJ398

Synonyms from Alternative Forms(4): Infigratinib monophosphate | Infigratinib phosphate | BGJ-398 phosphate | Truseltiq

Canonical SMILES:  CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1

Standard InChI:  InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)

Standard InChI Key:  QADPYRIHXKWUSV-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1852688

   Infigratinib phosphate

2. Parent:

   

   ALA1852688

   INFIGRATINIB

Molecule Features

Natural Product: No

Oral: Yes

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 560.49

Molecular Weight (Monoisotopic): 559.1865

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 95.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.98

CX Basic pKa: 8.23

CX LogP: 4.78

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.26

References

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2. Unpublished dataset, 

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Source

Source(11):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• AstraZeneca Deposited Data
• BindingDB Database
• WHO Anatomical Therapeutic Chemical Classification
• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6
• EU-OPENSCREEN dataset