4-(3-(4-((2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl)phenyl)propyl)-1-isopropylpiperidin-4-ol

ID: ALA4211343

PubChem CID: 145966675

Max Phase: Preclinical

Molecular Formula: C28H40N4O

Molecular Weight: 448.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCC2(O)CCN(C(C)C)CC2)cc1

Standard InChI:  InChI=1S/C28H40N4O/c1-6-26-25(27-29-21(4)18-22(5)32(27)30-26)19-24-11-9-23(10-12-24)8-7-13-28(33)14-16-31(17-15-28)20(2)3/h9-12,18,20,33H,6-8,13-17,19H2,1-5H3

Standard InChI Key:  LTOUJPZHCMXJQW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.4742  -11.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4211343

   ---

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: 448.66

Molecular Weight (Monoisotopic): 448.3202

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 53.66

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.37

CX LogP: 5.04

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.75

References

1. Velcicky J, Miltz W, Oberhauser B, Orain D, Vaupel A, Weigand K, Dawson King J, Littlewood-Evans A, Nash M, Feifel R, Loetscher P..  (2017)  Development of Selective, Orally Active GPR4 Antagonists with Modulatory Effects on Nociception, Inflammation, and Angiogenesis.,  60  (9): [PMID:28445047] [10.1021/acs.jmedchem.6b01703]

Source

Source(1):

• Scientific Literature