ID: ALA3326259

Max Phase: Preclinical

Molecular Formula: C26H30N4O3S

Molecular Weight: 478.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H30N4O3S/c1-17(2)16-30-23-22(25(32)29(3)26(30)33)28-24(34-14-7-6-13-31)21(27-23)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-5,8-12,17,31H,6-7,13-16H2,1-3H3

Standard InChI Key:  SGVGLQDYGSBQLR-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: 478.62

Molecular Weight (Monoisotopic): 478.2039

AlogP: 3.75

#Rotatable Bonds: 9

Polar Surface Area: 90.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.92

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