6-(2-Diethylamino-ethylamino)-benzo[e]perimidin-7-one

ID: ALA129994

Chembl Id: CHEMBL129994

PubChem CID: 15687219

Max Phase: Preclinical

Molecular Formula: C21H22N4O

Molecular Weight: 346.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3

Standard InChI:  InChI=1S/C21H22N4O/c1-3-25(4-2)12-11-22-17-10-9-16-18-19(17)21(26)15-8-6-5-7-14(15)20(18)24-13-23-16/h5-10,13,22H,3-4,11-12H2,1-2H3

Standard InChI Key:  VEUYFACVFHJLIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA129994

   6-[2-(Diethylamino)ethylamino]benzo[e]perimidin-7-one

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: 346.43

Molecular Weight (Monoisotopic): 346.1794

AlogP: 3.59

#Rotatable Bonds: 6

Polar Surface Area: 58.12

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 3.80

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.70

References

1. Stefańska B, Dzieduszycka M, Martelli S, Tarasiuk J, Bontemps-Gracz M, Borowski E..  (1993)  6-[(aminoalkyl)amino]-substituted 7H-benzo[e]perimidin-7-ones as novel antineoplastic agents. Synthesis and biological evaluation.,  36  (1): [PMID:8421288] [10.1021/jm00053a005]

Source

Source(1):

• Scientific Literature