7-(4-(Dimethylamino)butyl)benzo[a]phenazin-5(7H)-one

ID: ALA3409136

Chembl Id: CHEMBL3409136

PubChem CID: 118731437

Max Phase: Preclinical

Molecular Formula: C22H23N3O

Molecular Weight: 345.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCCn1c2cc(=O)c3ccccc3c-2nc2ccccc21

Standard InChI:  InChI=1S/C22H23N3O/c1-24(2)13-7-8-14-25-19-12-6-5-11-18(19)23-22-17-10-4-3-9-16(17)21(26)15-20(22)25/h3-6,9-12,15H,7-8,13-14H2,1-2H3

Standard InChI Key:  BSFSAPDPSRLLMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3409136

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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: 345.45

Molecular Weight (Monoisotopic): 345.1841

AlogP: 4.00

#Rotatable Bonds: 5

Polar Surface Area: 38.13

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.09

CX LogP: 3.72

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: -0.68

References

1. Yao BL, Mai YW, Chen SB, Xie HT, Yao PF, Ou TM, Tan JH, Wang HG, Li D, Huang SL, Gu LQ, Huang ZS..  (2015)  Design, synthesis and biological evaluation of novel 7-alkylamino substituted benzo[a]phenazin derivatives as dual topoisomerase I/II inhibitors.,  92  [PMID:25599951] [10.1016/j.ejmech.2015.01.024]

Source

Source(1):

• Scientific Literature