RAH-1

ID: ALA89997

PubChem CID: 44322392

Max Phase: Preclinical

Molecular Formula: C45H53NO14

Molecular Weight: 831.91

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI: InChI=1S/C45H53NO14/c1-23(2)19-29(46-39(52)27-15-11-9-12-16-27)34(50)41(54)58-30-21-45(55)38(59-40(53)28-17-13-10-14-18-28)36-43(8,31(49)20-32-44(36,22-56-32)60-26(5)48)37(51)35(57-25(4)47)33(24(30)3)42(45,6)7/h9-19,29-32,34-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/t29-,30-,31-,32+,34+,35+,36?,38-,43+,44-,45+/m0/s1

Standard InChI Key: PZWMPQLHLZWVMM-ORPXVGQASA-N

Molfile:

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M  END

Associated Targets(Human)

A121 (119 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HT-29 (80576 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 831.91	Molecular Weight (Monoisotopic): 831.3466	AlogP: 3.33	#Rotatable Bonds: 10
Polar Surface Area: 221.29	Molecular Species: NEUTRAL	HBA: 14	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.97	CX Basic pKa: ┄	CX LogP: 3.18	CX LogD: 3.18
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.15	Np Likeness Score: 2.12

RAH-1

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source