US8912221, 28

ID: ALA3657635

PubChem CID: 57382965

Max Phase: Preclinical

Molecular Formula: C26H22ClF2N7O4

Molecular Weight: 569.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cncc(N)c4)COC3)c(F)c2)no1

Standard InChI:  InChI=1S/C26H22ClF2N7O4/c1-12(33-25(38)26(10-39-11-26)35-24(37)15-3-17(30)9-31-7-15)22-20(29)4-14(8-32-22)18-5-16(27)6-19(28)21(18)23-34-13(2)40-36-23/h3-9,12H,10-11,30H2,1-2H3,(H,33,38)(H,35,37)/t12-/m1/s1

Standard InChI Key:  MEPBSYZELXUPLN-GFCCVEGCSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3657635

   5-amino-N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoropyridin-2-yl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-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: 569.96

Molecular Weight (Monoisotopic): 569.1390

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 158.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.64

CX Basic pKa: 5.08

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.29

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database