SID56316484

ID: ALA1414432

Chembl Id: CHEMBL1414432

PubChem CID: 24979394

Max Phase: Preclinical

Molecular Formula: C24H26N4O6S

Molecular Weight: 498.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN(C(=O)COC(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C24H26N4O6S/c1-33-11-10-27(19(29)14-34-23(31)18-12-16-8-5-9-17(16)35-18)20-21(25)28(24(32)26-22(20)30)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14,25H2,1H3,(H,26,30,32)

Standard InChI Key:  JCUWPMXFNNXTOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1414432

   [2-[[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxidanylidene-ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

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: 498.56

Molecular Weight (Monoisotopic): 498.1573

AlogP: 1.55

#Rotatable Bonds: 9

Polar Surface Area: 136.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays