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

ID: ALA5198276

Chembl Id: CHEMBL5198276

PubChem CID: 168287322

Max Phase: Preclinical

Molecular Formula: C23H25N5O2

Molecular Weight: 403.49

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(C(=O)C1CC1)C2

Standard InChI:  InChI=1S/C23H25N5O2/c1-14-13-30-9-8-28(14)22-18-11-27(23(29)15-6-7-15)12-20(18)25-21(26-22)17-10-24-19-5-3-2-4-16(17)19/h2-5,10,14-15,24H,6-9,11-13H2,1H3/t14-/m1/s1

Standard InChI Key:  XSCYNKBHFGTBCP-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA5198276

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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: 403.49

Molecular Weight (Monoisotopic): 403.2008

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 74.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 3.81

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -1.12

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