SID22406843

ID: ALA1507137

Chembl Id: CHEMBL1507137

Max Phase: Preclinical

Molecular Formula: C15H20N4OS

Molecular Weight: 304.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N=C(S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12

Standard InChI:  InChI=1S/C15H20N4OS/c1-8(2)10-5-6-12-11(7-10)13(14(20)17-12)18-19-15(21)16-9(3)4/h5-9,17,20H,1-4H3,(H,16,21)

Standard InChI Key:  QDRMADZJYIYBQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1507137

   ---

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: 304.42

Molecular Weight (Monoisotopic): 304.1358

AlogP: 4.77

#Rotatable Bonds: 3

Polar Surface Area: 73.10

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.17

CX Basic pKa: 1.56

CX LogP: 4.79

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.32

Np Likeness Score: -0.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays