ID: ALA1597592

Max Phase: Preclinical

Molecular Formula: C16H18N6O4

Molecular Weight: 358.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15+/m0/s1

Standard InChI Key:  SCNILGOVBBRMBK-AVNXNWIJSA-N

Molecule Features

Natural Product: Yes

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: 358.36

Molecular Weight (Monoisotopic): 358.1390

AlogP: -0.24

#Rotatable Bonds: 4

Polar Surface Area: 151.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.42

CX Basic pKa: 4.86

CX LogP: 0.03

CX LogD: 0.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: 0.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays