US8933228, 32

ID: ALA3695580

PubChem CID: 54766964

Max Phase: Preclinical

Molecular Formula: C31H25Cl2N7O3

Molecular Weight: 614.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(Cl)c(Cl)c2)n1

Standard InChI:  InChI=1S/C31H25Cl2N7O3/c1-31(2,3)25-15-26(40(39-25)17-8-9-20(32)21(33)14-17)37-30(42)36-22-10-11-23(19-7-5-4-6-18(19)22)43-24-12-13-34-29-28(24)35-16-27(41)38-29/h4-16H,1-3H3,(H,34,38,41)(H2,36,37,42)

Standard InChI Key:  SSIFHFIRVJXKOP-UHFFFAOYSA-N

Molfile:  

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  7 34  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3695580

   1-[5-tert-butyl-2-(3,4-dichlorophenyl)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: 614.49

Molecular Weight (Monoisotopic): 613.1396

AlogP: 7.70

#Rotatable Bonds: 5

Polar Surface Area: 126.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.84

CX Basic pKa: 3.99

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.56

References

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

Source

Source(1):

• BindingDB Database