Pacritinib

ID: ALA4778465

Cas Number: 2197126-32-0

PubChem CID: 73014199

Max Phase: Preclinical

Molecular Formula: C28H32N4O3

Molecular Weight: 472.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C\COCc3cccc(c3)C(=C1)N2

Standard InChI:  InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3-

Standard InChI Key:  HWXVIOGONBBTBY-ARJAWSKDSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4778465

   PEDttHD

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 472.59

Molecular Weight (Monoisotopic): 472.2474

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 67.68

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 3.26

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.67

Np Likeness Score: 0.11

References

1.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

Source

Source(1):

• EUbOPEN Chemogenomic Library