pregnenolone-danazol-ethylendiamine

ID: ALA2262818

PubChem CID: 76323094

Max Phase: Preclinical

Molecular Formula: C50H69N3O6

Molecular Weight: 808.12

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=C(CNCCN)c5oncc5C[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI: InChI=1S/C50H69N3O6/c1-7-50(23-19-42-35-10-11-39-36(29-52-25-24-51)45-31(28-53-59-45)27-48(39,5)41(35)18-22-49(42,50)6)58-44(56)15-14-43(55)57-33-16-20-46(3)32(26-33)8-9-34-38-13-12-37(30(2)54)47(38,4)21-17-40(34)46/h1,8,28,33-35,37-38,40-42,52H,9-27,29,51H2,2-6H3/t33-,34-,35+,37+,38-,40-,41-,42-,46-,47+,48-,49-,50+/m0/s1

Standard InChI Key: WEFQHTCABUKEGE-YWGNVNPISA-N

Molfile:

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M  END

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: 808.12	Molecular Weight (Monoisotopic): 807.5186	AlogP: 8.55	#Rotatable Bonds: 10
Polar Surface Area: 133.75	Molecular Species: BASE	HBA: 9	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 9.38	CX LogP: 6.52	CX LogD: 4.49
Aromatic Rings: 1	Heavy Atoms: 59	QED Weighted: 0.10	Np Likeness Score: 1.27

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]

pregnenolone-danazol-ethylendiamine

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source