ID: ALA1886514

Max Phase: Preclinical

Molecular Formula: C29H31N7O3

Molecular Weight: 525.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(O)nc4ccccc43)CC2)c1OC

Standard InChI:  InChI=1S/C29H31N7O3/c1-38-25-14-8-11-22(27(25)39-2)26(28-31-32-33-35(28)19-20-9-4-3-5-10-20)34-17-15-21(16-18-34)36-24-13-7-6-12-23(24)30-29(36)37/h3-14,21,26H,15-19H2,1-2H3,(H,30,37)

Standard InChI Key:  PJJHTURFSAPGHM-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: 525.61

Molecular Weight (Monoisotopic): 525.2488

AlogP: 4.22

#Rotatable Bonds: 8

Polar Surface Area: 103.35

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.66

CX Basic pKa: 5.95

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays