N-(4-Methyl-3-(4-phenyl-1H-imidazol-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl) methyl)benzamide

ID: ALA461927

PubChem CID: 24971058

Max Phase: Preclinical

Molecular Formula: C29H32N6O

Molecular Weight: 480.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccccc2)c[nH]1

Standard InChI:  InChI=1S/C29H32N6O/c1-21-8-13-25(18-26(21)32-29-30-19-27(33-29)23-6-4-3-5-7-23)31-28(36)24-11-9-22(10-12-24)20-35-16-14-34(2)15-17-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,31,36)(H2,30,32,33)

Standard InChI Key:  PYBAZHGZNAJHSN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.0581   -5.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745   -5.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0563   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9573   -6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -7.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6295   -6.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443   -6.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3403   -5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0600   -6.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3458   -7.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0601   -9.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
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 14 15  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA461927

   N-[4-methyl-3-[(5-phenyl-1H-imidazol-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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: 480.62

Molecular Weight (Monoisotopic): 480.2638

AlogP: 5.13

#Rotatable Bonds: 7

Polar Surface Area: 76.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.51

CX Basic pKa: 8.04

CX LogP: 5.41

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.56

References

1. Mahboobi S, Sellmer A, Eswayah A, Elz S, Uecker A, Böhmer FD..  (2008)  Inhibition of PDGFR tyrosine kinase activity by a series of novel N-(3-(4-(pyridin-3-yl)-1H-imidazol-2-ylamino)phenyl)amides: a SAR study on the bioisosterism of pyrimidine and imidazole.,  43  (7): [PMID:17983688] [10.1016/j.ejmech.2007.09.021]

Source

Source(1):

• Scientific Literature