SID24807325

ID: ALA1467658

Chembl Id: CHEMBL1467658

PubChem CID: 3231434

Max Phase: Preclinical

Molecular Formula: C22H19N3O3

Molecular Weight: 373.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1cnc2ccccc2c1

Standard InChI:  InChI=1S/C22H19N3O3/c26-18(24-12-7-11-3-1-2-4-17(11)23-9-12)10-25-21(27)19-13-5-6-14(16-8-15(13)16)20(19)22(25)28/h1-7,9,13-16,19-20H,8,10H2,(H,24,26)

Standard InChI Key:  ZJEUUDOBFLQKBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1467658

   2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-quinolin-3-ylacetamide

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: 373.41

Molecular Weight (Monoisotopic): 373.1426

AlogP: 2.23

#Rotatable Bonds: 3

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.80

CX Basic pKa: 3.63

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays