4-(benzylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl 4-methylbenzenesulfonate

ID: ALA3313950

PubChem CID: 118707340

Max Phase: Preclinical

Molecular Formula: C28H21NO5S

Molecular Weight: 483.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccccc3)c3c2C(=O)c2ccccc2C3=O)cc1

Standard InChI:  InChI=1S/C28H21NO5S/c1-18-11-13-20(14-12-18)35(32,33)34-24-16-15-23(29-17-19-7-3-2-4-8-19)25-26(24)28(31)22-10-6-5-9-21(22)27(25)30/h2-16,29H,17H2,1H3

Standard InChI Key:  MDAPFPOWWAIRNU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3313950

   ---

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: 483.55

Molecular Weight (Monoisotopic): 483.1140

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 89.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.24

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.50

References

1. Sangthong S, Sangphech N, Palaga T, Ngamrojanavanich N, Puthong S, Vilaivan T, Muangsin N..  (2014)  Anthracene-9, 10-dione derivatives induced apoptosis in human cervical cancer cell line (CaSki) by interfering with HPV E6 expression.,  77  [PMID:24657570] [10.1016/j.ejmech.2014.02.006]

Source

Source(1):

• Scientific Literature