SID7964963

ID: ALA1539517

Chembl Id: CHEMBL1539517

PubChem CID: 5307332

Max Phase: Preclinical

Molecular Formula: C21H28N4O2

Molecular Weight: 368.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C

Standard InChI:  InChI=1S/C21H28N4O2/c1-5-25(6-2)13-9-12-22-20(26)18-14-16-19(23(18)3)15-10-7-8-11-17(15)24(4)21(16)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)

Standard InChI Key:  GLVOAMYFNPKTDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1539517

   N-[3-(diethylamino)propyl]-1,5-dimethyl-4-oxo-2-pyrrolo[3,2-c]quinolinecarboxamide

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: 368.48

Molecular Weight (Monoisotopic): 368.2212

AlogP: 2.49

#Rotatable Bonds: 7

Polar Surface Area: 59.27

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 1.61

CX LogD: -0.79

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays