US8912221, 43

ID: ALA3657650

PubChem CID: 57383098

Max Phase: Preclinical

Molecular Formula: C25H22ClF2N7O5

Molecular Weight: 573.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)on1

Standard InChI:  InChI=1S/C25H22ClF2N7O5/c1-12(29-24(37)25(10-39-11-25)30-23(36)19-9-20(38-3)33-40-19)15-5-4-13(6-17(15)27)16-7-14(26)8-18(28)21(16)22-31-34-35(2)32-22/h4-9,12H,10-11H2,1-3H3,(H,29,37)(H,30,36)/t12-/m1/s1

Standard InChI Key:  DDBPJLLSDPDUAU-GFCCVEGCSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3657650

   N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide

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: 573.94

Molecular Weight (Monoisotopic): 573.1339

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 146.29

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.24

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.54

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database