ID: ALA4854840

Max Phase: Preclinical

Molecular Formula: C32H29NO9

Molecular Weight: 571.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H29NO9/c1-36-25-8-16(9-26(37-2)31(25)38-3)28-19-11-23-24(41-15-40-23)12-20(19)30(21-14-39-32(35)29(21)28)42-27(34)10-17-13-33-22-7-5-4-6-18(17)22/h4-9,11-13,21,28-30,33H,10,14-15H2,1-3H3/t21-,28+,29-,30-/m0/s1

Standard InChI Key:  OPEUSVDQNRETAU-MMNYTADISA-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: 571.58

Molecular Weight (Monoisotopic): 571.1842

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 114.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: 1.05

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