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

ID: ALA336632

Chembl Id: CHEMBL336632

PubChem CID: 15687218

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2ncnc3ccc(NCCNCCO)c1c23

Standard InChI:  InChI=1S/C19H18N4O2/c24-10-9-20-7-8-21-15-6-5-14-16-17(15)19(25)13-4-2-1-3-12(13)18(16)23-11-22-14/h1-6,11,20-21,24H,7-10H2

Standard InChI Key:  VMWVJPXQIMZLJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA336632

   6-[2-(2-Hydroxyethylamino)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: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 1.83

#Rotatable Bonds: 6

Polar Surface Area: 87.14

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.93

CX LogP: 2.01

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -0.18

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