Danazol-pregnenolone

ID: ALA2262817

PubChem CID: 76308545

Max Phase: Preclinical

Molecular Formula: C47H61NO6

Molecular Weight: 736.01

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C#C[C@@]1(OC(=O)CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI: InChI=1S/C47H61NO6/c1-7-47(23-19-39-34-11-9-31-25-40-29(27-48-54-40)26-45(31,5)38(34)18-22-46(39,47)6)53-42(51)15-14-41(50)52-32-16-20-43(3)30(24-32)8-10-33-36-13-12-35(28(2)49)44(36,4)21-17-37(33)43/h1,8,25,27,32-39H,9-24,26H2,2-6H3/t32-,33-,34+,35+,36-,37-,38-,39-,43-,44+,45-,46-,47+/m0/s1

Standard InChI Key: IOPIYTGVGLFVCI-JKAMCJCUSA-N

Molfile:

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Associated Targets(non-human)

Vibrio cholerae (1211 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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: 736.01	Molecular Weight (Monoisotopic): 735.4499	AlogP: 9.63	#Rotatable Bonds: 6
Polar Surface Area: 95.70	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 0.24	CX LogP: 7.97	CX LogD: 7.97
Aromatic Rings: 1	Heavy Atoms: 54	QED Weighted: 0.16	Np Likeness Score: 1.42

References

1. Figueroa-Valverde L, Diaz-cedillo F, Lopez Ramos M, Garcia Cervera E. (2011) Synthesis of pregnenolonedanazolethylendiamine conjugate: relationship between descriptors log P, , R m, and V m and its antibacterial activity in S. aureus and V. cholerae, 20 (7): [10.1007/s00044-010-9408-0]

Danazol-pregnenolone

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source