(1S,9aR,11aS)-6,9a,11a-Trimethyl-1-(3-methyl-butyryl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-cyclopenta[i]phenanthridin-7-one

ID: ALA1159458

PubChem CID: 46905116

Max Phase: Preclinical

Molecular Formula: C36H52O15

Molecular Weight: 724.80

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O

Standard InChI: InChI=1S/C36H52O15/c1-29(2)34(7,44)31(4,43)27(42)33(6,50-29)51-32(5)28(49-30(3,18-37)35(8,45)36(32,9)46)48-20-16-23(40)26(24(41)17-20)21(38)13-11-19-12-14-25(47-10)22(39)15-19/h12,14-17,27-28,37,39-46H,11,13,18H2,1-10H3/t27-,28-,30-,31+,32+,33+,34+,35-,36-/m1/s1

Standard InChI Key: CHXGEQWNFRZIOC-DTGSAVRCSA-N

Molfile:

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M  END

Associated Targets(Human)

SRD5A1 Tclin Steroid 5-alpha-reductase 1 (755 Activities)

Discover Target: SRD5A1

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

SRD5A2 Tclin Steroid 5-alpha-reductase 2 (937 Activities)

Discover Target: SRD5A2

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: 724.80	Molecular Weight (Monoisotopic): 724.3306	AlogP: 1.78	#Rotatable Bonds: 10
Polar Surface Area: 245.29	Molecular Species: NEUTRAL	HBA: 15	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.80	CX Basic pKa: ┄	CX LogP: 2.96	CX LogD: 2.94
Aromatic Rings: 2	Heavy Atoms: 51	QED Weighted: 0.16	Np Likeness Score: 1.10

References

1. Frye SV, Haffner CD, Maloney PR, Mook RA, Dorsey GF, Hiner RN, Cribbs CM, Wheeler TN, Ray JA, Andrews RC.. (1994) 6-Azasteroids: structure-activity relationships for inhibition of type 1 and 2 human 5 alpha-reductase and human adrenal 3 beta-hydroxy-delta 5-steroid dehydrogenase/3-keto-delta 5-steroid isomerase., 37 (15): [PMID:8057283] [10.1021/jm00041a014]

(1S,9aR,11aS)-6,9a,11a-Trimethyl-1-(3-methyl-butyryl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-cyclopenta[i]phenanthridin-7-one

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source