SID24819643

ID: ALA1432742

Chembl Id: CHEMBL1432742

Cas Number: 338959-72-1

PubChem CID: 1479381

Max Phase: Preclinical

Molecular Formula: C17H19N3OS

Molecular Weight: 313.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)SCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2

Standard InChI:  InChI=1S/C17H19N3OS/c1-11(2)22-10-15(21)19-17-18-9-13-8-7-12-5-3-4-6-14(12)16(13)20-17/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19,20,21)

Standard InChI Key:  FOQBPBYBUJWXRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1432742

   N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-(isopropylsulfanyl)acetamide

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: 313.43

Molecular Weight (Monoisotopic): 313.1249

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.96

CX Basic pKa: 1.23

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays