ID: ALA1560044

Max Phase: Preclinical

Molecular Formula: C25H37N7O3

Molecular Weight: 483.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc2nc(O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1

Standard InChI:  InChI=1S/C25H37N7O3/c1-5-25(3,4)32-23(27-28-29-32)18-31(10-9-30-11-13-34-14-12-30)17-20-15-19-16-21(35-6-2)7-8-22(19)26-24(20)33/h7-8,15-16H,5-6,9-14,17-18H2,1-4H3,(H,26,33)

Standard InChI Key:  ONTPXHSQUSWZLP-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: 483.62

Molecular Weight (Monoisotopic): 483.2958

AlogP: 2.81

#Rotatable Bonds: 11

Polar Surface Area: 101.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.88

CX Basic pKa: 6.16

CX LogP: 3.12

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays