ITACITINIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L04AA46
UNII: 19J3781LPM

Structure
InChI Key KTBSXLIQKWEBRB-UHFFFAOYSA-N
Smile N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChI
InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23F4N9O
Molecular Weight 553.52
AlogP 3.6
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 119.62
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase JAK1 inhibitor PubMed PubMed
Primary Target
Janus kinase 1

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Graft vs Host Disease 3 D006086 ClinicalTrials
Graft vs Host Disease 3 D006086 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
Scleroderma, Systemic 2 D012595 ClinicalTrials
Primary Myelofibrosis 2 D055728 ClinicalTrials
Hodgkin Disease 2 D006689 ClinicalTrials
Pruritus 2 D011537 ClinicalTrials
Psoriasis 2 D011565 ClinicalTrials
Colitis, Ulcerative 2 D003093 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Myeloproliferative Disorders 2 D009196 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Hodgkin Disease 2 D006689 ClinicalTrials
Hematologic Neoplasms 2 D019337 ClinicalTrials
Hematologic Diseases 1 D006402 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Bronchiolitis Obliterans 1 D001989 ClinicalTrials
Leukemia, Prolymphocytic, T-Cell 1 D015461 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Endometrial Neoplasms 1 D016889 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1334298-90-6
ChEMBL CHEMBL3622820
DrugBank DB12154
FDA SRS 19J3781LPM
Guide to Pharmacology 8364
PubChem 53380437
SureChEMBL SCHEMBL2396080
ZINC ZINC000118795962
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