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Compounds
ALA3249710

2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-ylidene)hydrazinecarbothioamide

ID: ALA3249710

Chembl Id: CHEMBL3249710

PubChem CID: 90673924

Max Phase: Preclinical

Molecular Formula: C19H25N3O2S

Molecular Weight: 359.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N\NC(N)=S)C[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI: InChI=1S/C19H25N3O2S/c1-19-7-6-12-11-3-2-10(23)8-14(11)16(21-22-18(20)25)9-13(12)15(19)4-5-17(19)24/h2-3,8,12-13,15,17,23-24H,4-7,9H2,1H3,(H3,20,22,25)/b21-16-/t12-,13-,15+,17+,19+/m1/s1

Standard InChI Key: OHPHOQINRQSYMR-DWAAWQFZSA-N

Alternative Forms

Parent:

ALA3249710
[(Z)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]thiourea

Associated Targets(non-human)

Esr1 Estrogen receptor alpha (45 Activities)

Discover Target: Esr1

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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: Small molecule	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: 359.50	Molecular Weight (Monoisotopic): 359.1667	AlogP: 2.60	#Rotatable Bonds: 1
Polar Surface Area: 90.87	Molecular Species: NEUTRAL	HBA: 4	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.44	CX Basic pKa: 2.07	CX LogP: 2.58	CX LogD: 2.58
Aromatic Rings: 1	Heavy Atoms: 25	QED Weighted: 0.46	Np Likeness Score: 1.17

References

1. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022]

Source

Source(1):

Scientific Literature