SID4262056

ID: ALA1565528

Chembl Id: CHEMBL1565528

PubChem CID: 135402292

Max Phase: Preclinical

Molecular Formula: C23H23N5O5S

Molecular Weight: 481.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(O)c(C#N)c(-c2ccccc2)n1

Standard InChI:  InChI=1S/C23H23N5O5S/c1-2-33-18(30)11-7-6-10-17(29)20-16(25-22(32)26-20)13-34-23-27-19(14-8-4-3-5-9-14)15(12-24)21(31)28-23/h3-5,8-9H,2,6-7,10-11,13H2,1H3,(H2,25,26,32)(H,27,28,31)

Standard InChI Key:  PVSZILJUJHCSJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1565528

   ---

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: 481.53

Molecular Weight (Monoisotopic): 481.1420

AlogP: 3.75

#Rotatable Bonds: 11

Polar Surface Area: 162.08

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.30

CX Basic pKa: 2.14

CX LogP: 3.99

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays