SID17401514

ID: ALA1600643

Cas Number: 1005074-14-5

PubChem CID: 3967407

Max Phase: Preclinical

Molecular Formula: C27H19NO5

Molecular Weight: 437.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1

Standard InChI:  InChI=1S/C27H19NO5/c1-15-8-7-11-17(14-15)28-25(31)20-21(26(28)32)27(33-22(20)16-9-3-2-4-10-16)23(29)18-12-5-6-13-19(18)24(27)30/h2-14,20-22H,1H3

Standard InChI Key:  XELSQRYVFXHJRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.5927    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1075    2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1600643

   5-(3-methylphenyl)-3-phenyl-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone

Molecule Features

Natural Product: Yes

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: 437.45

Molecular Weight (Monoisotopic): 437.1263

AlogP: 3.69

#Rotatable Bonds: 2

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.35

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.35

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays