4'-((7-(but-2-ynyl)-3-methyl-2,6-dioxo-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl)biphenyl-2-carbonitrile

ID: ALA3616906

Chembl Id: CHEMBL3616906

PubChem CID: 122189869

Max Phase: Preclinical

Molecular Formula: C28H27N7O2

Molecular Weight: 493.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3C#N)cc1)c(=O)n2C

Standard InChI:  InChI=1S/C28H27N7O2/c1-3-4-15-34-24-25(31-27(34)33-16-13-30-14-17-33)32(2)28(37)35(26(24)36)19-20-9-11-21(12-10-20)23-8-6-5-7-22(23)18-29/h5-12,30H,13-17,19H2,1-2H3

Standard InChI Key:  XWOWMFUROHFPDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616906

   ---

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: 493.57

Molecular Weight (Monoisotopic): 493.2226

AlogP: 1.92

#Rotatable Bonds: 5

Polar Surface Area: 100.88

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 4.00

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.28

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