3-beta-(benzoyloxystigmastane)

Names and Identifiers

Canonical SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Standard InChI: InChI=1S/C36H56O2/c1-7-26(24(2)3)14-13-25(4)31-17-18-32-30-16-15-28-23-29(38-34(37)27-11-9-8-10-12-27)19-21-35(28,5)33(30)20-22-36(31,32)6/h8-12,24-26,28-33H,7,13-23H2,1-6H3/t25-,26-,28?,29+,30+,31-,32+,33+,35+,36-/m1/s1

Standard InChI Key: VGJZLPBEAYRYOX-BRSBTECXSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4788459
---

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

Associated Targets(non-human)

Polb DNA polymerase beta (216 Activities)

Discover Target: Polb

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

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 520.84	Molecular Weight (Monoisotopic): 520.4280	AlogP: 9.97	#Rotatable Bonds: 8
Polar Surface Area: 26.30	Molecular Species: ┄	HBA: 2	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 10.75	CX LogD: 10.75
Aromatic Rings: 1	Heavy Atoms: 38	QED Weighted: 0.32	Np Likeness Score: 1.75

References

1. Daskalova SM,Eisenhauer BM,Gao M,Feng X,Ji X,Cheng Q,Fahmi N,Khdour OM,Chen S,Hecht SM. (2020) An assay for DNA polymerase β lyase inhibitors that engage the catalytic nucleophile for binding., 28 (17.0): [PMID:32773093] [10.1016/j.bmc.2020.115642]

Source

Source(1):

Scientific Literature