SID24811959

ID: ALA1470245

Chembl Id: CHEMBL1470245

PubChem CID: 4112671

Max Phase: Preclinical

Molecular Formula: C24H32N4OS

Molecular Weight: 424.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCC1=CCCCC1)C1CCC(CNc2nc(S)nc3ccccc23)CC1

Standard InChI:  InChI=1S/C24H32N4OS/c29-23(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-26-22-20-8-4-5-9-21(20)27-24(30)28-22/h4-6,8-9,18-19H,1-3,7,10-16H2,(H,25,29)(H2,26,27,28,30)

Standard InChI Key:  UJFAECHDVGOFDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1470245

   N-[2-(cyclohexen-1-yl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexane-1-carboxamide

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: 424.61

Molecular Weight (Monoisotopic): 424.2297

AlogP: 5.14

#Rotatable Bonds: 7

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.87

CX Basic pKa: 2.70

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays