US8785638, 163

ID: ALA3671001

PubChem CID: 49805248

Max Phase: Preclinical

Molecular Formula: C30H32N2O2S

Molecular Weight: 484.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3

Standard InChI:  InChI=1S/C30H32N2O2S/c1-4-8-24(30(33)34)26-20(3)31-29-28(27(26)22-13-11-19(2)12-14-22)23-15-16-32(18-25(23)35-29)17-21-9-6-5-7-10-21/h5-7,9-14,24H,4,8,15-18H2,1-3H3,(H,33,34)

Standard InChI Key:  YTAYGQUCXMWKDX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 16 24  1  0
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 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3671001

   2-[7-Benzyl-2-methyl-4-(p-tolyl)-5,6,7,8-tetrahydro-9-thia-1,7-diaza-fluoren-3-yl]pentanoic acid

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: 484.67

Molecular Weight (Monoisotopic): 484.2184

AlogP: 7.11

#Rotatable Bonds: 7

Polar Surface Area: 53.43

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.75

CX Basic pKa: 7.09

CX LogP: 4.96

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.08

References

1.  (2014)  Thieno [2, 3-B] pyridine derivatives as viral replication inhibitors, 

Source

Source(1):

• BindingDB Database