10-[2-(N,N-diethylamino)ethyl]oxy-luotonin A

ID: ALA238581

Chembl Id: CHEMBL238581

PubChem CID: 44437540

Max Phase: Preclinical

Molecular Formula: C24H24N4O2

Molecular Weight: 400.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O

Standard InChI:  InChI=1S/C24H24N4O2/c1-3-27(4-2)11-12-30-18-9-10-20-16(14-18)13-17-15-28-23(22(17)25-20)26-21-8-6-5-7-19(21)24(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3

Standard InChI Key:  HYLSGMABRPWCOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA238581

   17-[2-(Diethylamino)ethoxy]-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-10-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: 400.48

Molecular Weight (Monoisotopic): 400.1899

AlogP: 3.69

#Rotatable Bonds: 6

Polar Surface Area: 60.25

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.11

CX Basic pKa: 9.30

CX LogP: 3.72

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.79

References

1. Nacro K, Zha CC, Guzzo PR, Jason Herr R, Peace D, Friedrich TD..  (2007)  Synthesis and topoisomerase poisoning activity of A-ring and E-ring substituted luotonin A derivatives.,  15  (12): [PMID:17418582] [10.1016/j.bmc.2007.03.067]

Source

Source(1):

• Scientific Literature