ID: ALA1982738

Max Phase: Preclinical

Molecular Formula: C17H20N6O6S

Molecular Weight: 436.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c1

Standard InChI:  InChI=1S/C17H20N6O6S/c1-8-13(30-17(18-8)23-20-9(2)24)14(25)21-22-16(27)15(26)19-11-7-10(28-3)5-6-12(11)29-4/h5-7H,1-4H3,(H,18,23)(H,19,26)(H,20,24)(H,21,25)(H,22,27)

Standard InChI Key:  MUAYQIYLNBGLCG-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: 436.45

Molecular Weight (Monoisotopic): 436.1165

AlogP: 0.33

#Rotatable Bonds: 6

Polar Surface Area: 159.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.62

CX Basic pKa: 1.45

CX LogP: 0.02

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays