7-(3-(dimethylamino)propyl)-5-hydroxy-7H-dibenzo[b,g]carbazole-8,13-dione

ID: ALA3623536

Chembl Id: CHEMBL3623536

PubChem CID: 122192567

Max Phase: Preclinical

Molecular Formula: C25H22N2O3

Molecular Weight: 398.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c2c(c3c4ccccc4c(O)cc31)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C25H22N2O3/c1-26(2)12-7-13-27-19-14-20(28)15-8-3-4-9-16(15)21(19)22-23(27)25(30)18-11-6-5-10-17(18)24(22)29/h3-6,8-11,14,28H,7,12-13H2,1-2H3

Standard InChI Key:  DBMXTOFHRZLJSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623536

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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: 398.46

Molecular Weight (Monoisotopic): 398.1630

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 62.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: 8.19

CX LogP: 3.54

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: 0.08

References

1. Zhang C, Li S, Ji L, Liu S, Li Z, Li S, Meng X..  (2015)  Design, synthesis and antitumor activity of non-camptothecin topoisomerase I inhibitors.,  25  (20): [PMID:26384290] [10.1016/j.bmcl.2015.06.042]

Source

Source(1):

• Scientific Literature