ID: ALA4752490

Max Phase: Preclinical

Molecular Formula: C29H33N7O3S

Molecular Weight: 559.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)C4CCC4)CC3=O)cc2n1

Standard InChI:  InChI=1S/C29H33N7O3S/c1-2-24-30-21-8-3-4-9-23(21)36(24)29-31-22-16-20(40-26(22)27(32-29)33-12-14-39-15-13-33)17-34-10-11-35(18-25(34)37)28(38)19-6-5-7-19/h3-4,8-9,16,19H,2,5-7,10-15,17-18H2,1H3

Standard InChI Key:  FANCMOGTFZXBFZ-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: 559.70

Molecular Weight (Monoisotopic): 559.2366

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 96.69

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.92

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.67

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