1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol

ID: ALA4474361

PubChem CID: 25226298

Max Phase: Preclinical

Molecular Formula: C26H31N7O4S

Molecular Weight: 537.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1

Standard InChI:  InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)23-7-5-4-6-21(23)28-24-19-15-27-32-25(19)31-26(30-24)29-20-9-8-17(14-22(20)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)

Standard InChI Key:  KZHCODPYMRDEJU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474361

   1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol

Molecule Features

Natural Product: No

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: 537.65

Molecular Weight (Monoisotopic): 537.2158

AlogP: 3.99

#Rotatable Bonds: 8

Polar Surface Area: 145.36

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.90

CX Basic pKa: 4.85

CX LogP: 3.08

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.62

References

1. Yuan T, Qi B, Jiang Z, Dong W, Zhong L, Bai L, Tong R, Yu J, Shi J..  (2019)  Dual FLT3 inhibitors: Against the drug resistance of acute myeloid leukemia in recent decade.,  178  [PMID:31207462] [10.1016/j.ejmech.2019.06.002]

Source

Source(1):

• Scientific Literature