NA

ID: ALA4870197

Chembl Id: CHEMBL4870197

PubChem CID: 164619804

Max Phase: Preclinical

Molecular Formula: C37H30Cl2N2O9

Molecular Weight: 717.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3nn(Cc5cc(Cl)cc(Cl)c5)c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C37H30Cl2N2O9/c1-44-29-10-19(11-30(45-2)35(29)46-3)31-23-13-27-28(49-17-48-27)14-24(23)34(25-16-47-36(42)32(25)31)50-37(43)33-22-6-4-5-7-26(22)41(40-33)15-18-8-20(38)12-21(39)9-18/h4-14,25,31-32,34H,15-17H2,1-3H3/t25-,31+,32-,34-/m0/s1

Standard InChI Key:  UEUYEUHHMKOEOC-HXJOBDATSA-N

Alternative Forms

1. Parent:

   

   ALA4870197

   ---

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: 717.56

Molecular Weight (Monoisotopic): 716.1328

AlogP: 6.98

#Rotatable Bonds: 8

Polar Surface Area: 116.57

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.16

Np Likeness Score: 0.25

References

1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F..  (2020)  Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020).,  208  [PMID:32992133] [10.1016/j.ejmech.2020.112830]

Source

Source(1):

• Scientific Literature