US9062026, Table III, Compound 89

ID: ALA3696940

PubChem CID: 73053031

Max Phase: Preclinical

Molecular Formula: C27H24N4O3S

Molecular Weight: 484.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c(NCc3ccccc3)nc(-n3c(/C=C/S(C)(=O)=O)cc4ccccc43)nc12

Standard InChI:  InChI=1S/C27H24N4O3S/c1-34-24-14-8-12-22-25(24)29-27(30-26(22)28-18-19-9-4-3-5-10-19)31-21(15-16-35(2,32)33)17-20-11-6-7-13-23(20)31/h3-17H,18H2,1-2H3,(H,28,29,30)/b16-15+

Standard InChI Key:  PVXIJZLKROZTIT-FOCLMDBBSA-N

Molfile:  

     RDKit          2D

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    5.0228   -5.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 25 28  1  0
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 33 34  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3696940

   N-benzyl-8-methoxy-2-[2-[(E)-2-methylsulfonylethenyl]indol-1-yl]quinazolin-4-amine

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: 484.58

Molecular Weight (Monoisotopic): 484.1569

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 86.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.96

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.70

References

1.  (2015)  Fused pyrimidines and substituted quinazolines as inhibitors of p97, 

Source

Source(1):

• BindingDB Database