US9187470, 115

ID: ALA3968420

PubChem CID: 118194941

Max Phase: Preclinical

Molecular Formula: C29H35N5O3

Molecular Weight: 501.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3c(c2)CN(C(=O)C2CCOCC2)C3)cc1

Standard InChI:  InChI=1S/C29H35N5O3/c1-19-5-9-24(10-6-19)34-26(16-25(32-34)29(2,3)4)31-28(36)30-23-8-7-21-17-33(18-22(21)15-23)27(35)20-11-13-37-14-12-20/h5-10,15-16,20H,11-14,17-18H2,1-4H3,(H2,30,31,36)

Standard InChI Key:  VTYMXEWQPNQWBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.9493   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7065    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 20  1  0
 24 25  2  0
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 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 10 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3968420

   1-[5-Tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea

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: 501.63

Molecular Weight (Monoisotopic): 501.2740

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.36

CX Basic pKa: 1.90

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.76

References

1.  (2015)  Anti-mucus drugs and uses therefor, 

Source

Source(1):

• BindingDB Database