SID14740523

ID: ALA1499816

PubChem CID: 2963625

Max Phase: Preclinical

Molecular Formula: C27H22N4O4S2

Molecular Weight: 530.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1Cc1ccco1)oc1ccccc12

Standard InChI:  InChI=1S/C27H22N4O4S2/c1-33-24-13-20-19-8-2-3-9-22(19)35-23(20)14-21(24)28-26(32)16-37-27-30-29-25(12-18-7-5-11-36-18)31(27)15-17-6-4-10-34-17/h2-11,13-14H,12,15-16H2,1H3,(H,28,32)

Standard InChI Key:  ICELXSWPQPRVGF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  5 34  1  0
  6 25  2  0
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 30 32  2  0
 31 35  1  0
 32 37  1  0
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 36 37  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1499816

   2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

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: 530.63

Molecular Weight (Monoisotopic): 530.1082

AlogP: 6.21

#Rotatable Bonds: 9

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.70

CX Basic pKa: 1.67

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays