(R)-4-(6-(cyclopropylsulfonyl)-2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine

ID: ALA5173526

Chembl Id: CHEMBL5173526

PubChem CID: 168277284

Max Phase: Preclinical

Molecular Formula: C22H25N5O3S

Molecular Weight: 439.54

Names and Identifiers

Canonical SMILES:  CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C1CC1)C2

Standard InChI:  InChI=1S/C22H25N5O3S/c1-14-13-30-9-8-27(14)22-18-11-26(31(28,29)15-6-7-15)12-20(18)24-21(25-22)17-10-23-19-5-3-2-4-16(17)19/h2-5,10,14-15,23H,6-9,11-13H2,1H3

Standard InChI Key:  SGSQDKXGZLMHOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173526

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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: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 91.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 3.78

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -1.03

References

1. Chen P, Bin H, Jiao Y, Lin G, Zhang Y, Xia A, Pan Z, Qiao J, Guo Y, Liu J, Zhou Y, Li L..  (2022)  Discovery of 6,7-dihydro-5H-pyrrolo[3,4-d] pyrimidine derivatives as a new class of ATR inhibitors.,  63  [PMID:35245663] [10.1016/j.bmcl.2022.128651]

Source

Source(1):

• Scientific Literature