Phenyl-[2-(3,4,5-trimethoxy-phenyl)-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-b]pyridin-4-yl]-amine

ID: ALA178995

Chembl Id: CHEMBL178995

PubChem CID: 44388766

Max Phase: Preclinical

Molecular Formula: C26H26N2O3S

Molecular Weight: 446.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cc(Nc3ccccc3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H26N2O3S/c1-29-21-13-16(14-22(30-2)25(21)31-3)19-15-20(27-17-9-5-4-6-10-17)24-18-11-7-8-12-23(18)32-26(24)28-19/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3,(H,27,28)

Standard InChI Key:  WMKOCAZDHOOEKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA178995

   N-phenyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-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: 446.57

Molecular Weight (Monoisotopic): 446.1664

AlogP: 6.61

#Rotatable Bonds: 6

Polar Surface Area: 52.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.29

CX LogP: 6.58

CX LogD: 6.58

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1. Wang YD, Johnson S, Powell D, McGinnis JP, Miranda M, Rabindran SK..  (2005)  Inhibition of tumor cell proliferation by thieno[2,3-d]pyrimidin-4(1H)-one-based analogs.,  15  (16): [PMID:16005212] [10.1016/j.bmcl.2005.05.127]

Source

Source(1):

• Scientific Literature