N5-((1r,4r)-4-aminocyclohexyl)-3-cyclopentyl-N7-(4-(morpholinomethyl)phenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

ID: ALA5291137

Chembl Id: CHEMBL5291137

Max Phase: Preclinical

Molecular Formula: C28H39N7O

Molecular Weight: 489.67

Names and Identifiers

Canonical SMILES:  N[C@H]1CC[C@H](Nc2cc(Nc3ccc(CN4CCOCC4)cc3)n3ncc(C4CCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C28H39N7O/c29-22-7-11-23(12-8-22)31-26-17-27(35-28(33-26)25(18-30-35)21-3-1-2-4-21)32-24-9-5-20(6-10-24)19-34-13-15-36-16-14-34/h5-6,9-10,17-18,21-23,32H,1-4,7-8,11-16,19,29H2,(H,31,33)/t22-,23-

Standard InChI Key:  GTHCHYXFMUEZQI-YHBQERECSA-N

Alternative Forms

1. Parent:

   

   ALA5291137

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 489.67

Molecular Weight (Monoisotopic): 489.3216

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 92.74

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 3.95

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.40

References

1. Vlková K, Padrtová R, Gucký T, Peřina M, Řezníčková E, Kryštof V..  (2023)  Synthesis and biological activity evaluation of novel 3,5,7-trisubstituted pyrazolo[1,5-a]pyrimidines.,  80  [PMID:36496201] [10.1016/j.bmcl.2022.129096]

Source

Source(1):

• Scientific Literature