N-cyclopropyl-4-(7-(2-((trans)-3-hydroxy-3-methylcyclobutyl)ethyl)-5-(pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzamide

ID: ALA4877547

PubChem CID: 164628933

Max Phase: Preclinical

Molecular Formula: C29H31N5O3

Molecular Weight: 497.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnn3c(CC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1

Standard InChI:  InChI=1S/C29H31N5O3/c1-18-12-20(6-10-24(18)28(35)32-21-7-8-21)25-17-31-34-22(9-5-19-14-29(2,36)15-19)13-26(33-27(25)34)37-23-4-3-11-30-16-23/h3-4,6,10-13,16-17,19,21,36H,5,7-9,14-15H2,1-2H3,(H,32,35)/t19-,29+

Standard InChI Key:  QUPHQWCHLZJYPZ-CGSFZAOMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877547

   ---

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: 497.60

Molecular Weight (Monoisotopic): 497.2427

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 101.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.06

References

1. Huang M, Huang Y, Guo J, Yu L, Chang Y, Wang X, Luo J, Huang Y, Tu Z, Lu X, Xu Y, Zhang Z, Zhang Z, Ding K..  (2021)  Pyrido[2, 3-d]pyrimidin-7(8H)-ones as new selective orally bioavailable Threonine Tyrosine Kinase (TTK) inhibitors.,  211  [PMID:33248853] [10.1016/j.ejmech.2020.113023]

Source

Source(1):

• Scientific Literature