7-Amino-2-(2-dimethylamino-ethyl)-benzo[de]anthracene-1,3-dione

ID: ALA174780

Chembl Id: CHEMBL174780

PubChem CID: 11724327

Max Phase: Preclinical

Molecular Formula: C21H20N2O2

Molecular Weight: 332.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCC1C(=O)c2cccc3c(N)c4ccccc4c(c23)C1=O

Standard InChI:  InChI=1S/C21H20N2O2/c1-23(2)11-10-16-20(24)15-9-5-8-14-17(15)18(21(16)25)12-6-3-4-7-13(12)19(14)22/h3-9,16H,10-11,22H2,1-2H3

Standard InChI Key:  DCIRJNXFRSTMKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA174780

   7-Amino-2-[2-(dimethylamino)ethyl]benzo[a]phenalene-1,3-dione

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: 332.40

Molecular Weight (Monoisotopic): 332.1525

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: 8.24

CX LogP: 2.61

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: 0.23

References

1. Sami SM, Dorr RT, Sólyom AM, Alberts DS, Remers WA..  (1995)  Amino-substituted 2-[2'-(dimethylamino)ethyl]-1,2-dihydro-3H- dibenz[de,h]isoquinoline-1,3-diones. Synthesis, antitumor activity, and quantitative structure--activity relationship.,  38  (6): [PMID:7699715] [10.1021/jm00006a018]

Source

Source(1):

• Scientific Literature