1-((4-methoxyquinazolin-2-yl)methyl)-3-methyl-7-(3-methylbut-2-enyl)-8-(3-oxopiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione

ID: ALA3616918

Chembl Id: CHEMBL3616918

PubChem CID: 122189877

Max Phase: Preclinical

Molecular Formula: C25H28N8O4

Molecular Weight: 504.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3CC=C(C)C)n(C)c2=O)nc2ccccc12

Standard InChI:  InChI=1S/C25H28N8O4/c1-15(2)9-11-32-20-21(29-24(32)31-12-10-26-19(34)14-31)30(3)25(36)33(23(20)35)13-18-27-17-8-6-5-7-16(17)22(28-18)37-4/h5-9H,10-14H2,1-4H3,(H,26,34)

Standard InChI Key:  MRKSYLBCSFTSHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616918

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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: 504.55

Molecular Weight (Monoisotopic): 504.2234

AlogP: 0.80

#Rotatable Bonds: 6

Polar Surface Area: 129.17

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.67

CX Basic pKa: 1.90

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.20

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