ID: ALA1999268

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2nnnc2C(C2CC2)N2CCC(n3c(O)nc4ccccc43)CC2)cc1

Standard InChI:  InChI=1S/C24H27N7O2/c1-33-19-10-8-18(9-11-19)31-23(26-27-28-31)22(16-6-7-16)29-14-12-17(13-15-29)30-21-5-3-2-4-20(21)25-24(30)32/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,25,32)

Standard InChI Key:  SULSWVACLAPEIX-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: 445.53

Molecular Weight (Monoisotopic): 445.2226

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 94.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.66

CX Basic pKa: 6.99

CX LogP: 3.56

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays