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

ID: ALA5204818

Chembl Id: CHEMBL5204818

PubChem CID: 168296167

Max Phase: Preclinical

Molecular Formula: C20H23N5O3S

Molecular Weight: 413.50

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1

Standard InChI:  InChI=1S/C20H23N5O3S/c1-4-17(26)25-6-5-13(10-25)24-18-14-8-16(29-20(14)23-11-22-18)12-7-15(27-2)19(28-3)21-9-12/h7-9,11,13H,4-6,10H2,1-3H3,(H,22,23,24)/t13-/m0/s1

Standard InChI Key:  RQDDWMKILMSXBN-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA5204818

   ---

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: 413.50

Molecular Weight (Monoisotopic): 413.1522

AlogP: 3.19

#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: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.72

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