1-(4-(methylsulfonyl)phenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ID: ALA4207014

Chembl Id: CHEMBL4207014

PubChem CID: 145977670

Max Phase: Preclinical

Molecular Formula: C19H15N7O2S

Molecular Weight: 405.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(-n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)cc1

Standard InChI:  InChI=1S/C19H15N7O2S/c1-29(27,28)14-4-2-13(3-5-14)26-19-15(17(20)23-10-24-19)16(25-26)12-8-11-6-7-21-18(11)22-9-12/h2-10H,1H3,(H,21,22)(H2,20,23,24)

Standard InChI Key:  HDTSXRNXHXFDQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207014

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.44

Molecular Weight (Monoisotopic): 405.1008

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 132.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.38

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.27

References

1. Ramachandran SA, Jadhavar PS, Singh MP, Sharma A, Bagle GN, Quinn KP, Wong PY, Protter AA, Rai R, Pham SM, Lindquist JN..  (2017)  Discovery of pyrazolopyrimidine derivatives as novel inhibitors of ataxia telangiectasia and rad3 related protein (ATR).,  27  (4): [PMID:28131712] [10.1016/j.bmcl.2017.01.045]

Source

Source(1):

• Scientific Literature