ID: ALA3326270

Max Phase: Preclinical

Molecular Formula: C27H30N4O3

Molecular Weight: 458.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cn1c(=O)n(C)c(=O)c2nc(/C=C\CCCO)c(Cc3cccc4ccccc34)nc21

Standard InChI:  InChI=1S/C27H30N4O3/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/h5-7,9-14,18,32H,4,8,15-17H2,1-3H3/b14-5-

Standard InChI Key:  SVWXUNQQMGPCRJ-RZNTYIFUSA-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: 458.56

Molecular Weight (Monoisotopic): 458.2318

AlogP: 3.68

#Rotatable Bonds: 8

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: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.25

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