(4-Bromo-2,3-dioxo-2,3-dihydro-indol-1-yl)-acetic acid (5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester

ID: ALA4129912

PubChem CID: 145963705

Max Phase: Preclinical

Molecular Formula: C32H26BrNO11

Molecular Weight: 680.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3C(=O)C(=O)c5c(Br)cccc53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI: InChI=1S/C32H26BrNO11/c1-39-22-7-14(8-23(40-2)30(22)41-3)25-15-9-20-21(44-13-43-20)10-16(15)29(17-12-42-32(38)26(17)25)45-24(35)11-34-19-6-4-5-18(33)27(19)28(36)31(34)37/h4-10,17,25-26,29H,11-13H2,1-3H3/t17-,25+,26-,29-/m0/s1

Standard InChI Key: FBAPRKXXBMBQMY-YNHBZXDASA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 680.46	Molecular Weight (Monoisotopic): 679.0689	AlogP: 3.95	#Rotatable Bonds: 7
Polar Surface Area: 136.13	Molecular Species: NEUTRAL	HBA: 11	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.35	CX LogD: 3.35
Aromatic Rings: 3	Heavy Atoms: 45	QED Weighted: 0.27	Np Likeness Score: 0.70

References

1. Wang J, Long L, Chen Y, Xu Y, Zhang L.. (2018) Design, synthesis and antineoplastic activity of novel hybrids of podophyllotoxin and indirubin against human leukaemia cancer cells as multifunctional anti-MDR agents., 28 (10): [PMID:29678463] [10.1016/j.bmcl.2018.04.019]
2. Zhang X, Rakesh KP, Shantharam CS, Manukumar HM, Asiri AM, Marwani HM, Qin HL.. (2018) Podophyllotoxin derivatives as an excellent anticancer aspirant for future chemotherapy: A key current imminent needs., 26 (2): [PMID:29269253] [10.1016/j.bmc.2017.11.026]
3. Kerru N, Singh P, Koorbanally N, Raj R, Kumar V.. (2017) Recent advances (2015-2016) in anticancer hybrids., 142 [PMID:28760313] [10.1016/j.ejmech.2017.07.033]

(4-Bromo-2,3-dioxo-2,3-dihydro-indol-1-yl)-acetic acid (5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source