ID: ALA2386594

Max Phase: Preclinical

Molecular Formula: C29H33N7O4S

Molecular Weight: 479.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C28H29N7O.CH4O3S/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35;1-5(2,3)4/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34);1H3,(H,2,3,4)

Standard InChI Key:  BRTOZFXRYMYSOF-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: 479.59

Molecular Weight (Monoisotopic): 479.2434

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 95.07

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.69

CX Basic pKa: 9.23

CX LogP: 3.99

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.75

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]

2. Filppula AM, Neuvonen M, Laitila J, Neuvonen PJ, Backman JT..  (2013)  Autoinhibition of CYP3A4 leads to important role of CYP2C8 in imatinib metabolism: variability in CYP2C8 activity may alter plasma concentrations and response.,  41  (1): [PMID:23028140] [10.1124/dmd.112.048017]

Source

Source(1):

• Scientific Literature