ID: ALA4637262

Max Phase: Preclinical

Molecular Formula: C27H29N7O2

Molecular Weight: 483.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1

Standard InChI:  InChI=1S/C27H29N7O2/c1-17(2)31-25(35)16-36-22-5-3-4-19(12-22)26-33-24-10-11-28-15-23(24)27(34-26)32-21-8-6-18(7-9-21)20-13-29-30-14-20/h3-9,12-14,17,28H,10-11,15-16H2,1-2H3,(H,29,30)(H,31,35)(H,32,33,34)

Standard InChI Key:  GUJNVPQGUFMHQI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 483.58

Molecular Weight (Monoisotopic): 483.2383

AlogP: 3.83

#Rotatable Bonds: 8

Polar Surface Area: 116.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.82

CX Basic pKa: 7.90

CX LogP: 3.45

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.58

References

1. Liu KG, Kim JI, Olszewski K, Barsotti AM, Morris K, Lamarque C, Yu X, Gaffney J, Feng XJ, Patel JP, Poyurovsky MV..  (2020)  Discovery and Optimization of Glucose Uptake Inhibitors.,  63  (10): [PMID:32282207] [10.1021/acs.jmedchem.9b02153]

Source

Source(1):

• Scientific Literature