ID: ALA4753342

Max Phase: Preclinical

Molecular Formula: C29H35N7O2S

Molecular Weight: 545.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCCC4)CC3=O)cc2n1

Standard InChI:  InChI=1S/C29H35N7O2S/c1-2-25-30-22-9-5-6-10-24(22)36(25)29-31-23-17-21(39-27(23)28(32-29)33-13-15-38-16-14-33)18-35-12-11-34(19-26(35)37)20-7-3-4-8-20/h5-6,9-10,17,20H,2-4,7-8,11-16,18-19H2,1H3

Standard InChI Key:  CJOAMQSARNBSBT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 545.71

Molecular Weight (Monoisotopic): 545.2573

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.73

CX LogP: 4.84

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.42

References

1. Wang NY,Zuo WQ,Hu R,Wang WL,Zhu YX,Xu Y,Yu LT,Liu ZH.  (2020)  Design, synthesis and structure-activity relationship study of piperazinone-containing thieno[3,2-d]pyrimidine derivatives as new PI3Kδ inhibitors.,  30  (20): [PMID:32784091] [10.1016/j.bmcl.2020.127479]

Source

Source(1):

• Scientific Literature