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

ID: ALA238582

Chembl Id: CHEMBL238582

PubChem CID: 16730757

Max Phase: Preclinical

Molecular Formula: C22H20N4O2

Molecular Weight: 372.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc2c1=O

Standard InChI:  InChI=1S/C22H20N4O2/c1-25(2)9-10-28-16-7-8-18-14(12-16)11-15-13-26-21(20(15)23-18)24-19-6-4-3-5-17(19)22(26)27/h3-8,11-12H,9-10,13H2,1-2H3

Standard InChI Key:  BXYNAAXOVFJIBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA238582

   17-[2-(Dimethylamino)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: 372.43

Molecular Weight (Monoisotopic): 372.1586

AlogP: 2.91

#Rotatable Bonds: 4

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: 8.75

CX LogP: 3.01

CX LogD: 1.64

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.64

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