SID24823308

ID: ALA1381676

Chembl Id: CHEMBL1381676

PubChem CID: 16195455

Max Phase: Preclinical

Molecular Formula: C23H21N7O4S2

Molecular Weight: 523.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1

Standard InChI:  InChI=1S/C23H21N7O4S2/c1-4-17-27-29-19(31)10-13(25-22(29)35-17)11-34-15-7-6-12(9-16(15)33-3)8-14-20(24)30-23(26-21(14)32)36-18(5-2)28-30/h6-10,24H,4-5,11H2,1-3H3/b14-8+,24-20?

Standard InChI Key:  MUSDKGOTOVMEHM-QOAJVQELSA-N

Alternative Forms

1. Parent:

   

   ALA1381676

   2-ethyl-7-({4-[(E)-(2-ethyl-5-imino-7-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl]-2-methoxyphenoxy}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

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: 523.60

Molecular Weight (Monoisotopic): 523.1096

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 134.60

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -2.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays