SID22407351

ID: ALA1582448

Chembl Id: CHEMBL1582448

PubChem CID: 135464761

Max Phase: Preclinical

Molecular Formula: C18H20N4S

Molecular Weight: 324.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1

Standard InChI:  InChI=1S/C18H20N4S/c1-12-10-16(13(2)22(12)15-6-4-3-5-7-15)17-11-23-18(21-20-17)19-14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,21)

Standard InChI Key:  SGUDOLPTULDWPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1582448

   ---

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: 324.45

Molecular Weight (Monoisotopic): 324.1409

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 41.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.15

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.94

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays