8-((4-(furan-2-carbonyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione

ID: ALA3416557

Chembl Id: CHEMBL3416557

PubChem CID: 4898835

Max Phase: Preclinical

Molecular Formula: C25H28N6O4

Molecular Weight: 476.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1

Standard InChI:  InChI=1S/C25H28N6O4/c1-17-6-4-7-18(14-17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-9-11-30(12-10-29)23(32)19-8-5-13-35-19/h4-8,13-14H,9-12,15-16H2,1-3H3

Standard InChI Key:  XMGRWSMIJNTZPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3416557

   8-((4-(furan-2-carbonyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1H-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: 476.54

Molecular Weight (Monoisotopic): 476.2172

AlogP: 1.34

#Rotatable Bonds: 5

Polar Surface Area: 98.51

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.21

CX LogP: 1.70

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.89

References

1. Morgan CA, Hurley TD..  (2015)  Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors.,  58  (4): [PMID:25634381] [10.1021/jm501900s]

Source

Source(1):

• Scientific Literature