Manassantin A

ID: ALA550919

Cas Number: 88497-87-4

PubChem CID: 15605952

Max Phase: Preclinical

Molecular Formula: C42H52O11

Molecular Weight: 732.87

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC

Standard InChI: InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1

Standard InChI Key: ZGXXNVOBEIRACL-VOGCUZRYSA-N

Molfile:

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M  END

Natural Product: Yes	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: Yes

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: 732.87	Molecular Weight (Monoisotopic): 732.3510	AlogP: 7.82	#Rotatable Bonds: 16
Polar Surface Area: 123.53	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.13	CX Basic pKa: ┄	CX LogP: 6.59	CX LogD: 6.59
Aromatic Rings: 4	Heavy Atoms: 53	QED Weighted: 0.12	Np Likeness Score: 0.60

References

1. Kwak SH, Stephenson TN, Lee HE, Ge Y, Lee H, Min SM, Kim JH, Kwon DY, Lee YM, Hong J.. (2020) Evaluation of Manassantin A Tetrahydrofuran Core Region Analogues and Cooperative Therapeutic Effects with EGFR Inhibition., 63 (13): [PMID:32579356] [10.1021/acs.jmedchem.0c00151]

Manassantin A

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source