4alpha-indirubin-N1-acetate-4-desoxypodophyllotoxin

ID: ALA4125872

Chembl Id: CHEMBL4125872

PubChem CID: 145963556

Max Phase: Preclinical

Molecular Formula: C40H32N2O11

Molecular Weight: 716.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3C(=O)/C(=C5\Nc6ccccc6C5=O)c5ccccc53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C40H32N2O11/c1-47-29-12-19(13-30(48-2)38(29)49-3)32-22-14-27-28(52-18-51-27)15-23(22)37(24-17-50-40(46)33(24)32)53-31(43)16-42-26-11-7-5-9-21(26)34(39(42)45)35-36(44)20-8-4-6-10-25(20)41-35/h4-15,24,32-33,37,41H,16-18H2,1-3H3/b35-34-/t24-,32+,33-,37-/m0/s1

Standard InChI Key:  MNCNYYSRYRWVPT-UIWRMNSASA-N

Alternative Forms

1. Parent:

   

   ALA4125872

   ---

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: 716.70

Molecular Weight (Monoisotopic): 716.2006

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 148.16

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.26

CX Basic pKa:

CX LogP: 4.06

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.20

Np Likeness Score: 0.76

References

1. Wang J, Long L, Chen Y, Xu Y, Zhang L..  (2018)  Design, synthesis and antineoplastic activity of novel hybrids of podophyllotoxin and indirubin against human leukaemia cancer cells as multifunctional anti-MDR agents.,  28  (10): [PMID:29678463] [10.1016/j.bmcl.2018.04.019]

Source

Source(1):

• Scientific Literature