SID22401219

ID: ALA1320541

Chembl Id: CHEMBL1320541

PubChem CID: 5111869

Max Phase: Preclinical

Molecular Formula: C25H28N4O4S

Molecular Weight: 480.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3

Standard InChI:  InChI=1S/C25H28N4O4S/c30-24(26-19-8-7-9-20(17-19)34(32,33)28-13-4-2-5-14-28)18-11-12-21-22(16-18)27-23-10-3-1-6-15-29(23)25(21)31/h7-9,11-12,16-17H,1-6,10,13-15H2,(H,26,30)

Standard InChI Key:  QQTONGVNGURMFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1320541

   12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-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: 480.59

Molecular Weight (Monoisotopic): 480.1831

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 101.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 5.04

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays