2-(3-Benzyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-oxazole-4-carboxylic acid(2-cyclopentyl-ethyl)-amide

ID: ALA4437830

PubChem CID: 155512580

Max Phase: Preclinical

Molecular Formula: C29H32N4O3S2

Molecular Weight: 548.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCC1CCCC1)c1coc(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)n1

Standard InChI:  InChI=1S/C29H32N4O3S2/c34-26(30-15-14-19-8-4-5-9-19)22-17-36-24(31-22)18-37-29-32-27-25(21-12-6-7-13-23(21)38-27)28(35)33(29)16-20-10-2-1-3-11-20/h1-3,10-11,17,19H,4-9,12-16,18H2,(H,30,34)

Standard InChI Key:  QLVFGUOVCYGXRO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4437830

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 548.73

Molecular Weight (Monoisotopic): 548.1916

AlogP: 5.98

#Rotatable Bonds: 9

Polar Surface Area: 90.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.26

CX Basic pKa: 2.29

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.99

References

1. Nguyen J, Chen L, Kumar D, Lee J..  (2016)  Facile synthesis of autophagonizer and evaluation of its activity to induce autophagic cell death in apoptosis-defective cell line.,  26  (19): [PMID:27597252] [10.1016/j.bmcl.2016.08.035]

Source

Source(1):

• Scientific Literature