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Compounds
ALA1778071

(N-tert-butyl-N-((4aR,4bS,6aS,7S,9aS,9bS)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7, 8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carbonyl)-3-(5-oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxamide)

ID: ALA1778071

Chembl Id: CHEMBL1778071

PubChem CID: 54580666

Max Phase: Preclinical

Molecular Formula: C32H46N4O5S

Molecular Weight: 598.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)N(C(=O)C1CSCN1C(=O)C1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

Standard InChI: InChI=1S/C32H46N4O5S/c1-30(2,3)36(29(41)23-16-42-17-35(23)28(40)22-9-11-25(37)33-22)27(39)21-8-7-19-18-6-10-24-32(5,15-13-26(38)34-24)20(18)12-14-31(19,21)4/h13,15,18-24H,6-12,14,16-17H2,1-5H3,(H,33,37)(H,34,38)/t18-,19-,20-,21+,22?,23?,24+,31-,32+/m0/s1

Standard InChI Key: NCVRPJCPBRDPMA-KKNFFQFGSA-N

Alternative Forms

Parent:

ALA1778071
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxamide

Associated Targets(non-human)

Srd5a2 Steroid 5-alpha-reductase 2 (53 Activities)

Discover Target: Srd5a2

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: 598.81	Molecular Weight (Monoisotopic): 598.3189	AlogP: 3.23	#Rotatable Bonds: 3
Polar Surface Area: 115.89	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.20	CX Basic pKa: ┄	CX LogP: 1.99	CX LogD: 1.99
Aromatic Rings: ┄	Heavy Atoms: 42	QED Weighted: 0.48	Np Likeness Score: 0.83

References

1. Shuang Z, Jiazhen W, Lijuan Y, Zhuo L, Dahai Y, Jinfeng L, Jing Y, Yongtao L, En-Si W, Xuexun F.. (2011) Synthesis and bioactivity of new Finasteride conjugate., 21 (11): [PMID:21515045] [10.1016/j.bmcl.2011.03.102]

Source

Source(1):

Scientific Literature