SID847905

ID: ALA1393861

Chembl Id: CHEMBL1393861

PubChem CID: 650323

Max Phase: Preclinical

Molecular Formula: C26H32N4O4

Molecular Weight: 464.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C26H32N4O4/c1-3-29(4-2)11-8-12-30(26(32)27-21-9-6-5-7-10-21)18-20-15-19-16-23-24(34-14-13-33-23)17-22(19)28-25(20)31/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,27,32)(H,28,31)

Standard InChI Key:  CVFQTODNXGGXKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393861

   1-(3-Diethylamino-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-3-phenyl-urea

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: 464.57

Molecular Weight (Monoisotopic): 464.2424

AlogP: 4.48

#Rotatable Bonds: 9

Polar Surface Area: 87.16

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: 9.83

CX LogP: 3.65

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays