US8933228, 13

ID: ALA3695586

PubChem CID: 54766344

Max Phase: Preclinical

Molecular Formula: C28H27Cl2N7O4

Molecular Weight: 596.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c(Cl)c2Cl)cc1

Standard InChI:  InChI=1S/C28H27Cl2N7O4/c1-28(2,3)20-14-21(37(35-20)15-6-8-16(40-5)9-7-15)33-26(38)32-17-10-11-18(23(30)22(17)29)41-19-12-13-31-25-24(19)36(4)27(39)34-25/h6-14H,1-5H3,(H,31,34,39)(H2,32,33,38)

Standard InChI Key:  UUDAKQZBMTXFJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 34  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3695586

   1-[5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-yl]-3-[2,3-dichloro-4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]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: 596.48

Molecular Weight (Monoisotopic): 595.1502

AlogP: 6.50

#Rotatable Bonds: 6

Polar Surface Area: 128.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.41

CX Basic pKa: 4.14

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.29

References

1.  (2015)  Respiratory formulations and compounds for use therein, 

Source

Source(1):

• BindingDB Database