ID: ALA4873704

Max Phase: Preclinical

Molecular Formula: C36H39N3O8

Molecular Weight: 641.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)(C)c1ccc(OCc2cn([C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1

Standard InChI:  InChI=1S/C36H39N3O8/c1-7-36(2,3)21-8-10-23(11-9-21)44-17-22-16-39(38-37-22)33-25-15-28-27(46-19-47-28)14-24(25)31(32-26(33)18-45-35(32)40)20-12-29(41-4)34(43-6)30(13-20)42-5/h8-16,26,31-33H,7,17-19H2,1-6H3/t26-,31+,32-,33-/m0/s1

Standard InChI Key:  KCJXQRWRRRNPJZ-HKETVKKZSA-N

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

Properties

Molecular Weight: 641.72

Molecular Weight (Monoisotopic): 641.2737

AlogP: 5.82

#Rotatable Bonds: 10

Polar Surface Area: 112.39

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: 5.80

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: 0.01

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