(S)-cyclobutyl(3-(6-(5,6-dimethoxypyridin-3-yl)thieno[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl)methanone

ID: ALA5192588

Chembl Id: CHEMBL5192588

PubChem CID: 168286987

Max Phase: Preclinical

Molecular Formula: C22H25N5O3S

Molecular Weight: 439.54

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC

Standard InChI:  InChI=1S/C22H25N5O3S/c1-29-17-8-14(10-23-20(17)30-2)18-9-16-19(24-12-25-21(16)31-18)26-15-6-7-27(11-15)22(28)13-4-3-5-13/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,25,26)/t15-/m0/s1

Standard InChI Key:  XIPMIAQFOCCQEU-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5192588

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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: 439.54

Molecular Weight (Monoisotopic): 439.1678

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 89.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.70

References

1. Zhang J, Jiang H, Lin S, Wu D, Tian H, Jiang L, Cui Y, Jin J, Chen X, Xu H..  (2022)  Design and Optimization of Thienopyrimidine Derivatives as Potent and Selective PI3Kδ Inhibitors for the Treatment of B-Cell Malignancies.,  65  (11.0): [PMID:35609190] [10.1021/acs.jmedchem.2c00530]

Source

Source(1):

• Scientific Literature