SID24797451

ID: ALA1568686

Chembl Id: CHEMBL1568686

PubChem CID: 9587814

Max Phase: Preclinical

Molecular Formula: C20H22N6OS

Molecular Weight: 394.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(N=C(N)N=C(S)Nc3c(C)cccc3C)nc(C)c2c1

Standard InChI:  InChI=1S/C20H22N6OS/c1-11-6-5-7-12(2)17(11)24-20(28)26-18(21)25-19-22-13(3)15-10-14(27-4)8-9-16(15)23-19/h5-10H,1-4H3,(H4,21,22,23,24,25,26,28)

Standard InChI Key:  ZHIFCMZXAZBPFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1568686

   N-(2,6-dimethylphenyl)-N'-{imino[(6-methoxy-4-methyl-2-quinazolinyl)amino]methyl}thiourea

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: 394.50

Molecular Weight (Monoisotopic): 394.1576

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 97.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.78

CX Basic pKa: 5.80

CX LogP: 5.02

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays