N-(4-(2-methoxy-4-(3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-oxoprop-1-en-2-yl)phenoxy)but-2-enyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA3634596

Chembl Id: CHEMBL3634596

PubChem CID: 122196245

Max Phase: Preclinical

Molecular Formula: C36H43N3O7S

Molecular Weight: 661.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC/C=C/CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(OC)c1

Standard InChI:  InChI=1S/C36H43N3O7S/c1-22(33(41)25-13-15-27-24(34(25)44-5)16-17-36(2,3)46-27)23-12-14-28(29(20-23)43-4)45-19-9-8-18-37-31(40)11-7-6-10-30-32-26(21-47-30)38-35(42)39-32/h8-9,12-17,20,26,30,32H,1,6-7,10-11,18-19,21H2,2-5H3,(H,37,40)(H2,38,39,42)/b9-8+/t26-,30-,32-/m0/s1

Standard InChI Key:  DDLOHELTEWYQDS-GDCHPBNBSA-N

Alternative Forms

1. Parent:

   

   ALA3634596

   ---

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: 661.82

Molecular Weight (Monoisotopic): 661.2822

AlogP: 5.56

#Rotatable Bonds: 15

Polar Surface Area: 124.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.51

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: 0.59

References

1. Kim K, Kim SJ, Han YT, Hong SJ, An H, Chang DJ, Kim T, Lim B, Lee J, Surh YJ, Suh YG..  (2015)  Identification of small molecule inhibitors of the STAT3 signaling pathway: Insights into their structural features and mode of action.,  25  (22): [PMID:26392052] [10.1016/j.bmcl.2015.07.063]

Source

Source(1):

• Scientific Literature