ID: ALA4853268

Max Phase: Preclinical

Molecular Formula: C42H48O9

Molecular Weight: 696.84

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C42H48O9/c1-24(14-15-31-26(3)13-10-16-42(31,4)5)11-9-12-25(2)17-36(43)51-39-29-21-33-32(49-23-50-33)20-28(29)37(38-30(39)22-48-41(38)44)27-18-34(45-6)40(47-8)35(19-27)46-7/h9,11-12,14-15,17-21,30,37-39H,10,13,16,22-23H2,1-8H3/b12-9+,15-14+,24-11+,25-17+/t30-,37+,38-,39-/m0/s1

Standard InChI Key:  OAVIEEUZOVJJPY-FVPKWZMISA-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: 696.84

Molecular Weight (Monoisotopic): 696.3298

AlogP: 8.49

#Rotatable Bonds: 10

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.53

CX LogD: 7.53

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: 1.91

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