2-(1-(Bis(2-chloroethyl)amino)-2-methylpropyl)-1,4-dihydroxyanthracene-9,10-dione

ID: ALA3617756

Chembl Id: CHEMBL3617756

PubChem CID: 122190518

Max Phase: Preclinical

Molecular Formula: C22H23Cl2NO4

Molecular Weight: 436.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)N(CCCl)CCCl

Standard InChI:  InChI=1S/C22H23Cl2NO4/c1-12(2)19(25(9-7-23)10-8-24)15-11-16(26)17-18(22(15)29)21(28)14-6-4-3-5-13(14)20(17)27/h3-6,11-12,19,26,29H,7-10H2,1-2H3

Standard InChI Key:  FJRXAKZQYQIXTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617756

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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: 436.34

Molecular Weight (Monoisotopic): 435.1004

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 77.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.88

CX Basic pKa: 4.89

CX LogP: 6.19

CX LogD: 6.06

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: 0.53

References

1. Zhao LM, Ma FY, Jin HS, Zheng S, Zhong Q, Wang G..  (2015)  Design and synthesis of novel hydroxyanthraquinone nitrogen mustard derivatives as potential anticancer agents via a bioisostere approach.,  102  [PMID:26291039] [10.1016/j.ejmech.2015.08.006]

Source

Source(1):

• Scientific Literature