SID26659737

ID: ALA1350393

PubChem CID: 16681961

Max Phase: Preclinical

Molecular Formula: C31H28N4O5

Molecular Weight: 536.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1

Standard InChI:  InChI=1S/C31H28N4O5/c1-19(2)29(38)33-22-12-8-11-21(15-22)25-16-31(40-34-25)17-26(28(32)37)35(18-31)30(39)24-14-7-6-13-23(24)27(36)20-9-4-3-5-10-20/h3-15,26H,1,16-18H2,2H3,(H2,32,37)(H,33,38)/t26-,31?/m1/s1

Standard InChI Key:  AWMQHPXXIHCPRB-SYQKMTEESA-N

Molfile:  

     RDKit          2D

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    3.6656    1.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0
  1 10  1  0
  2 15  2  0
  3 18  2  0
  4 21  2  0
  5 34  2  0
  6 11  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1350393

   (8R)-7-(2-benzoylbenzoyl)-3-(3-methacrylamidophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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: 536.59

Molecular Weight (Monoisotopic): 536.2060

AlogP: 3.70

#Rotatable Bonds: 7

Polar Surface Area: 131.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.61

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays