tert-Butyl 4-(3-(4-Chlorophenyl)-7-hydroxy-2-methylpyrazolo-[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

ID: ALA4088623

Chembl Id: CHEMBL4088623

PubChem CID: 137643457

Max Phase: Preclinical

Molecular Formula: C23H27ClN4O3

Molecular Weight: 442.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H27ClN4O3/c1-14-20(16-5-7-17(24)8-6-16)21-25-18(13-19(29)28(21)26-14)15-9-11-27(12-10-15)22(30)31-23(2,3)4/h5-8,13,15,29H,9-12H2,1-4H3

Standard InChI Key:  LSWYCSVIPVUMEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088623

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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: 442.95

Molecular Weight (Monoisotopic): 442.1772

AlogP: 5.18

#Rotatable Bonds: 2

Polar Surface Area: 79.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.83

CX Basic pKa: 1.62

CX LogP: 4.34

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.50

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