US8933228, 17

ID: ALA3695589

PubChem CID: 54766494

Max Phase: Preclinical

Molecular Formula: C32H29N7O4

Molecular Weight: 575.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(CO)cc2)n1

Standard InChI:  InChI=1S/C32H29N7O4/c1-32(2,3)26-16-27(39(38-26)20-10-8-19(18-40)9-11-20)36-31(42)35-23-12-13-24(22-7-5-4-6-21(22)23)43-25-14-15-33-30-29(25)34-17-28(41)37-30/h4-17,40H,18H2,1-3H3,(H,33,37,41)(H2,35,36,42)

Standard InChI Key:  WHKSAKSSQHTIKP-UHFFFAOYSA-N

Molfile:  

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  7 34  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3695589

   1-[5-tert-butyl-2-[4-(hydroxymethyl)phenyl]pyrazol-3-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-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: 575.63

Molecular Weight (Monoisotopic): 575.2281

AlogP: 5.88

#Rotatable Bonds: 6

Polar Surface Area: 147.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.84

CX Basic pKa: 3.99

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -1.19

References

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

Source

Source(1):

• BindingDB Database