ID: ALA4850506

Max Phase: Preclinical

Molecular Formula: C31H27NO9

Molecular Weight: 557.56

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc5cc[nH]c5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H27NO9/c1-35-24-9-17(10-25(36-2)29(24)37-3)26-18-11-22-23(40-14-39-22)12-19(18)28(20-13-38-31(34)27(20)26)41-30(33)16-5-4-15-6-7-32-21(15)8-16/h4-12,20,26-28,32H,13-14H2,1-3H3/t20-,26+,27-,28-/m0/s1

Standard InChI Key:  VLTSGPVSGXTZNK-XERNUKRASA-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: 557.56

Molecular Weight (Monoisotopic): 557.1686

AlogP: 4.76

#Rotatable Bonds: 6

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: 4.22

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.34

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]

2. Jia Y, Wen X, Gong Y, Wang X..  (2020)  Current scenario of indole derivatives with potential anti-drug-resistant cancer activity.,  200  [PMID:32531682] [10.1016/j.ejmech.2020.112359]

Source

Source(1):

• Scientific Literature