5,8-bis(3-(dimethylamino)propylamino)-N-(2-methoxy-4-(methylsulfonyl)phenyl)-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide

ID: ALA4553471

Chembl Id: CHEMBL4553471

PubChem CID: 155555640

Max Phase: Preclinical

Molecular Formula: C33H41N5O6S

Molecular Weight: 635.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc2c(c1)C(=O)c1c(NCCCN(C)C)ccc(NCCCN(C)C)c1C2=O

Standard InChI:  InChI=1S/C33H41N5O6S/c1-37(2)17-7-15-34-26-13-14-27(35-16-8-18-38(3)4)30-29(26)31(39)23-11-9-21(19-24(23)32(30)40)33(41)36-25-12-10-22(45(6,42)43)20-28(25)44-5/h9-14,19-20,34-35H,7-8,15-18H2,1-6H3,(H,36,41)

Standard InChI Key:  SNOQJUJWFXMLFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553471

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 635.79

Molecular Weight (Monoisotopic): 635.2778

AlogP: 3.85

#Rotatable Bonds: 14

Polar Surface Area: 137.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.92

CX Basic pKa: 8.30

CX LogP: 3.10

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -0.90

References

1. Hu W, Huang XS, Wu JF, Yang L, Zheng YT, Shen YM, Li ZY, Li X..  (2018)  Discovery of Novel Topoisomerase II Inhibitors by Medicinal Chemistry Approaches.,  61  (20): [PMID:29870668] [10.1021/acs.jmedchem.7b01202]

Source

Source(1):

• Scientific Literature