ID: ALA1514356

Max Phase: Preclinical

Molecular Formula: C18H21N5O4

Molecular Weight: 371.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14+,15-,18-/m1/s1

Standard InChI Key:  LGZYEDZSPHLISU-MJXUCMMTSA-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: 371.40

Molecular Weight (Monoisotopic): 371.1594

AlogP: 0.09

#Rotatable Bonds: 6

Polar Surface Area: 125.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 3.76

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: 0.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays