US9156810, (62, 63)

ID: ALA3909714

PubChem CID: 9983881

Max Phase: Preclinical

Molecular Formula: C30H41NO4S

Molecular Weight: 511.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1

Standard InChI:  InChI=1S/C30H41NO4S/c1-5-31(6-2)27(33)16-10-8-7-9-14-24-25(29(35)30(3,4)28(24)34)18-17-22(32)20-23-19-21-13-11-12-15-26(21)36-23/h7,9,11-13,15,17-19,22,24-25,29,32,35H,5-6,8,10,14,16,20H2,1-4H3/b9-7-,18-17+/t22?,24-,25-,29+/m1/s1

Standard InChI Key:  YEMANPZYEQIDPU-NBFZGHLFSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3909714

   (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]-N,N-diethylhept-5-enamide

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: 511.73

Molecular Weight (Monoisotopic): 511.2756

AlogP: 5.55

#Rotatable Bonds: 12

Polar Surface Area: 77.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 0.42

References

1.  (2015)  Treatment of inflammatory bowel disease, 

Source

Source(1):

• BindingDB Database