SID4254230

ID: ALA1330961

Chembl Id: CHEMBL1330961

Cas Number: 3900-43-4

PubChem CID: 428781

Max Phase: Preclinical

Molecular Formula: C19H20N2O4

Molecular Weight: 340.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C19H20N2O4/c1-21(2)9-5-8-20-13-10-14(22)15-16(19(13)25)18(24)12-7-4-3-6-11(12)17(15)23/h3-4,6-7,10,20,22,25H,5,8-9H2,1-2H3

Standard InChI Key:  PCIUVTQUMJMKAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1330961

   2-[3-(Dimethylamino)propylamino]-1,4-dihydroxyanthracene-9,10-dione

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: 340.38

Molecular Weight (Monoisotopic): 340.1423

AlogP: 2.24

#Rotatable Bonds: 5

Polar Surface Area: 89.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.89

CX Basic pKa: 7.94

CX LogP: 2.81

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: 0.19

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4.  (2016)  Small molecules inhibiting oncoprotein Myc, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data