ID: ALA3326265

Max Phase: Preclinical

Molecular Formula: C27H32N4O3

Molecular Weight: 460.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(Cc3cccc4ccccc34)nc21

Standard InChI:  InChI=1S/C27H32N4O3/c1-18(2)17-31-25-24(26(33)30(3)27(31)34)28-22(14-5-4-8-15-32)23(29-25)16-20-12-9-11-19-10-6-7-13-21(19)20/h6-7,9-13,18,32H,4-5,8,14-17H2,1-3H3

Standard InChI Key:  GFGFMMBIXWNOIE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 460.58

Molecular Weight (Monoisotopic): 460.2474

AlogP: 3.60

#Rotatable Bonds: 9

Polar Surface Area: 90.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.51

References

1. Wang H, Yang C, Doherty JR, Roush WR, Cleveland JL, Bannister TD..  (2014)  Synthesis and structure-activity relationships of pteridine dione and trione monocarboxylate transporter 1 inhibitors.,  57  (17): [PMID:25068893] [10.1021/jm500640x]

Source

Source(1):

• Scientific Literature