5-(1-((2,6-Difluorophenyl)sulfonyl)-4-methylpiperidin-4-yl)-2-methyl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-ol

ID: ALA4098934

Chembl Id: CHEMBL4098934

PubChem CID: 137659741

Max Phase: Preclinical

Molecular Formula: C25H23F2N5O5S

Molecular Weight: 543.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(O)cc(C3(C)CCN(S(=O)(=O)c4c(F)cccc4F)CC3)nc2c1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C25H23F2N5O5S/c1-15-22(16-6-8-17(9-7-16)32(34)35)24-28-20(14-21(33)31(24)29-15)25(2)10-12-30(13-11-25)38(36,37)23-18(26)4-3-5-19(23)27/h3-9,14,33H,10-13H2,1-2H3

Standard InChI Key:  SNGDUNGXBMKDNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098934

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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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 543.55

Molecular Weight (Monoisotopic): 543.1388

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 130.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.31

CX Basic pKa: 1.61

CX LogP: 4.45

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.44

References

1. Qu C, Ding M, Zhu Y, Lu Y, Du J, Miller M, Tian J, Zhu J, Xu J, Wen M, Er-Bu A, Wang J, Xiao Y, Wu M, McManus OB, Li M, Wu J, Luo HR, Cao Z, Shen B, Wang H, Zhu MX, Hong X..  (2017)  Pyrazolopyrimidines as Potent Stimulators for Transient Receptor Potential Canonical 3/6/7 Channels.,  60  (11): [PMID:28395140] [10.1021/acs.jmedchem.7b00304]

Source

Source(1):

• Scientific Literature