7-(but-2-ynyl)-3-methyl-8-(3-oxopiperazin-1-yl)-1-(pyridin-2-ylmethyl)-1H-purine-2,6(3H,7H)-dione

ID: ALA3616910

Chembl Id: CHEMBL3616910

PubChem CID: 101887279

Max Phase: Preclinical

Molecular Formula: C20H21N7O3

Molecular Weight: 407.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccccn1)c(=O)n2C

Standard InChI:  InChI=1S/C20H21N7O3/c1-3-4-10-26-16-17(23-19(26)25-11-9-22-15(28)13-25)24(2)20(30)27(18(16)29)12-14-7-5-6-8-21-14/h5-8H,9-13H2,1-2H3,(H,22,28)

Standard InChI Key:  CLMMUIFTZCNAEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616910

   7-But-2-ynyl-3-methyl-8-(3-oxopiperazin-1-yl)-1-(pyridin-2-ylmethyl)purine-2,6-dione

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: 407.43

Molecular Weight (Monoisotopic): 407.1706

AlogP: -0.70

#Rotatable Bonds: 4

Polar Surface Area: 107.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: 4.12

CX LogP: 0.62

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.65

References

1. Jansen K, De Winter H, Heirbaut L, Cheng JD, Joossens J, Lambeir A, De Meester I, Augustyns K, Van der Veken P.  (2014)  Selective inhibitors of fibroblast activation protein (FAP) with a xanthine scaffold,  5  (11): [10.1039/C4MD00167B]

Source

Source(1):

• Scientific Literature