N-(3,4-dimethoxy-5-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

ID: ALA4582703

PubChem CID: 121230617

Max Phase: Preclinical

Molecular Formula: C28H35N7O4

Molecular Weight: 533.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2ncc3cnc(Nc4cc(OC)c(OC)c(OCCCN5CCN(C)CC5)c4)nc32)cc1

Standard InChI:  InChI=1S/C28H35N7O4/c1-33-11-13-34(14-12-33)10-5-15-39-25-17-21(16-24(37-3)26(25)38-4)31-28-29-18-20-19-30-35(27(20)32-28)22-6-8-23(36-2)9-7-22/h6-9,16-19H,5,10-15H2,1-4H3,(H,29,31,32)

Standard InChI Key:  PVQUVXVUIZZLMP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4582703

   ---

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

Calculated Properties

Molecular Weight: 533.63

Molecular Weight (Monoisotopic): 533.2751

AlogP: 3.60

#Rotatable Bonds: 11

Polar Surface Area: 99.03

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.20

CX Basic pKa: 8.07

CX LogP: 2.94

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.34

References

1. Sintim HO, Mikek CG, Wang M, Sooreshjani MA..  (2019)  Interrupting cyclic dinucleotide-cGAS-STING axis with small molecules.,  10  (12): [PMID:32206239] [10.1039/C8MD00555A]

Source

Source(1):

• Scientific Literature