US8912221, 31

ID: ALA3657638

PubChem CID: 57383007

Max Phase: Preclinical

Molecular Formula: C27H23ClF2N6O5

Molecular Weight: 584.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1

Standard InChI:  InChI=1S/C27H23ClF2N6O5/c1-13(33-25(38)27(11-40-12-27)35-24(37)16-9-31-26(39-3)32-10-16)18-5-4-15(6-20(18)29)19-7-17(28)8-21(30)22(19)23-34-14(2)41-36-23/h4-10,13H,11-12H2,1-3H3,(H,33,38)(H,35,37)/t13-/m1/s1

Standard InChI Key:  VISBFCYEAMWAIG-CYBMUJFWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3657638

   N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-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: 584.97

Molecular Weight (Monoisotopic): 584.1387

AlogP: 3.82

#Rotatable Bonds: 8

Polar Surface Area: 141.36

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.04

CX Basic pKa: 0.35

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.46

References

1.  (2014)  Biaryl amide derivatives, 

Source

Source(1):

• BindingDB Database