ID: ALA2386592

Max Phase: Preclinical

Molecular Formula: C29H29N7O2

Molecular Weight: 507.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C=O)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C29H29N7O2/c1-21-4-9-25(17-27(21)34-29-31-12-10-26(33-29)24-3-2-11-30-18-24)32-28(38)23-7-5-22(6-8-23)19-35-13-15-36(20-37)16-14-35/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,38)(H,31,33,34)

Standard InChI Key:  PFQIGKMFNNGGPR-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: 507.60

Molecular Weight (Monoisotopic): 507.2383

AlogP: 4.12

#Rotatable Bonds: 8

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: 3.56

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.72

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