ID: ALA2386591

Max Phase: Preclinical

Molecular Formula: C30H31N7O2

Molecular Weight: 521.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1

Standard InChI:  InChI=1S/C30H31N7O2/c1-21-5-10-26(18-28(21)35-30-32-13-11-27(34-30)25-4-3-12-31-19-25)33-29(39)24-8-6-23(7-9-24)20-36-14-16-37(17-15-36)22(2)38/h3-13,18-19H,14-17,20H2,1-2H3,(H,33,39)(H,32,34,35)

Standard InChI Key:  HCSSWFKULPRADJ-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: 521.63

Molecular Weight (Monoisotopic): 521.2539

AlogP: 4.51

#Rotatable Bonds: 7

Polar Surface Area: 103.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.69

CX Basic pKa: 6.65

CX LogP: 3.60

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.81

References

1. Manley PW, Blasco F, Mestan J, Aichholz R..  (2013)  The kinetic deuterium isotope effect as applied to metabolic deactivation of imatinib to the des-methyl metabolite, CGP74588.,  21  (11): [PMID:23611771] [10.1016/j.bmc.2013.03.038]

Source

Source(1):

• Scientific Literature