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

ID: ALA5194372

Chembl Id: CHEMBL5194372

PubChem CID: 168287971

Max Phase: Preclinical

Molecular Formula: C22H27N5O3S

Molecular Weight: 441.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H27N5O3S/c1-14(2)31(28,29)26-11-18-20(12-26)24-21(17-10-23-19-7-5-4-6-16(17)19)25-22(18)27-8-9-30-13-15(27)3/h4-7,10,14-15,23H,8-9,11-13H2,1-3H3

Standard InChI Key:  DLXAYOXMPQUZEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194372

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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: 441.56

Molecular Weight (Monoisotopic): 441.1835

AlogP: 2.90

#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: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -0.92

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