3-[4-(1H-Imidazol-1-yl)butoxy]-4-methoxy-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

ID: ALA4294145

Chembl Id: CHEMBL4294145

PubChem CID: 145994208

Max Phase: Preclinical

Molecular Formula: C31H31N7O3

Molecular Weight: 549.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OCCCCn1ccnc1

Standard InChI:  InChI=1S/C31H31N7O3/c1-22-7-9-25(19-27(22)37-31-34-13-11-26(36-31)24-6-5-12-32-20-24)35-30(39)23-8-10-28(40-2)29(18-23)41-17-4-3-15-38-16-14-33-21-38/h5-14,16,18-21H,3-4,15,17H2,1-2H3,(H,35,39)(H,34,36,37)

Standard InChI Key:  DXWOINYYNKQNRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4294145

   ---

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

Calculated Properties

Molecular Weight: 549.64

Molecular Weight (Monoisotopic): 549.2488

AlogP: 5.91

#Rotatable Bonds: 12

Polar Surface Area: 116.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.69

CX Basic pKa: 6.53

CX LogP: 4.76

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.64

References

1. Sorrenti V, Pittalà V, Romeo G, Amata E, Dichiara M, Marrazzo A, Turnaturi R, Prezzavento O, Barbagallo I, Vanella L, Rescifina A, Floresta G, Tibullo D, Di Raimondo F, Intagliata S, Salerno L..  (2018)  Targeting heme Oxygenase-1 with hybrid compounds to overcome Imatinib resistance in chronic myeloid leukemia cell lines.,  158  [PMID:30261468] [10.1016/j.ejmech.2018.09.048]

Source

Source(1):

• Scientific Literature