2-(3,4-Dimethoxyphenyl)-1-(4-(7-hydroxy-2-methyl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-5-yl)-4-methyl-piperidin-1-yl)-ethan-1-one

ID: ALA4096334

Chembl Id: CHEMBL4096334

PubChem CID: 137655522

Max Phase: Preclinical

Molecular Formula: C29H31N5O6

Molecular Weight: 545.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)N2CCC(C)(c3cc(O)n4nc(C)c(-c5ccc([N+](=O)[O-])cc5)c4n3)CC2)cc1OC

Standard InChI:  InChI=1S/C29H31N5O6/c1-18-27(20-6-8-21(9-7-20)34(37)38)28-30-24(17-26(36)33(28)31-18)29(2)11-13-32(14-12-29)25(35)16-19-5-10-22(39-3)23(15-19)40-4/h5-10,15,17,36H,11-14,16H2,1-4H3

Standard InChI Key:  HLCOZWNVGILZJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4096334

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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: 545.60

Molecular Weight (Monoisotopic): 545.2274

AlogP: 4.46

#Rotatable Bonds: 7

Polar Surface Area: 132.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.31

CX Basic pKa: 1.61

CX LogP: 4.08

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -0.97

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