3-Isopropyl-5(R)-(2-hydroxypropyl)amino-7-[4-(2-pyridyl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine

ID: ALA3774632

Chembl Id: CHEMBL3774632

PubChem CID: 127030849

Max Phase: Preclinical

Molecular Formula: C23H27N7O

Molecular Weight: 417.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1

Standard InChI:  InChI=1S/C23H27N7O/c1-14(2)19-20-21(30-29-19)22(28-23(27-20)26-12-15(3)31)25-13-16-7-9-17(10-8-16)18-6-4-5-11-24-18/h4-11,14-15,31H,12-13H2,1-3H3,(H,29,30)(H2,25,26,27,28)

Standard InChI Key:  BEMMPKXTCFGEAN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774632

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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: 417.52

Molecular Weight (Monoisotopic): 417.2277

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 111.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 4.43

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.01

References

1. Vymětalová L, Havlíček L, Šturc A, Skrášková Z, Jorda R, Pospíšil T, Strnad M, Kryštof V..  (2016)  5-Substituted 3-isopropyl-7-[4-(2-pyridyl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidines with anti-proliferative activity as potent and selective inhibitors of cyclin-dependent kinases.,  110  [PMID:26851505] [10.1016/j.ejmech.2016.01.011]

Source

Source(1):

• Scientific Literature