7-(2-(dimethylamino)ethyl)-5-hydroxy-7H-dibenzo[b,g]carbazole-8,13-dione

ID: ALA3623535

Chembl Id: CHEMBL3623535

PubChem CID: 122192566

Max Phase: Preclinical

Molecular Formula: C24H20N2O3

Molecular Weight: 384.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCn1c2c(c3c4ccccc4c(O)cc31)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C24H20N2O3/c1-25(2)11-12-26-18-13-19(27)14-7-3-4-8-15(14)20(18)21-22(26)24(29)17-10-6-5-9-16(17)23(21)28/h3-10,13,27H,11-12H2,1-2H3

Standard InChI Key:  BNGCHTGHSNZIMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623535

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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: 384.44

Molecular Weight (Monoisotopic): 384.1474

AlogP: 3.84

#Rotatable Bonds: 3

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: 8.99

CX Basic pKa: 7.60

CX LogP: 3.67

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: 0.10

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