US8933228, 21

ID: ALA3695593

PubChem CID: 54766651

Max Phase: Preclinical

Molecular Formula: C30H27N7O3S

Molecular Weight: 565.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)s1

Standard InChI:  InChI=1S/C30H27N7O3S/c1-17-9-12-26(41-17)37-24(15-23(36-37)30(2,3)4)34-29(39)33-20-10-11-21(19-8-6-5-7-18(19)20)40-22-13-14-31-28-27(22)32-16-25(38)35-28/h5-16H,1-4H3,(H,31,35,38)(H2,33,34,39)

Standard InChI Key:  KIPZYDCBLYBUMY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3695593

   1-[5-tert-butyl-2-(5-methylthiophen-2-yl)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: 565.66

Molecular Weight (Monoisotopic): 565.1896

AlogP: 6.76

#Rotatable Bonds: 5

Polar Surface Area: 126.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.83

CX Basic pKa: 3.99

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -1.44

References

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

Source

Source(1):

• BindingDB Database