(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-4,4a,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1H-naphtho[2,1-f]isochromen-3(4bH)-one

ID: ALA3754484

Chembl Id: CHEMBL3754484

PubChem CID: 127036417

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1OC(=O)C[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C20H30O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h4-5,12-17,21H,6-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,19+,20-/m0/s1

Standard InChI Key:  RKMVFNWSHLKREB-ZNIJALAVSA-N

Alternative Forms

  1. Parent:

    ALA3754484

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Associated Targets(non-human)

Cyp19a1 Cytochrome P450 19A1 (290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 318.46Molecular Weight (Monoisotopic): 318.2195AlogP: 3.71#Rotatable Bonds:
Polar Surface Area: 46.53Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.02CX LogD: 3.02
Aromatic Rings: Heavy Atoms: 23QED Weighted: 0.55Np Likeness Score: 2.60

References

1. Yadav MR, Barmade MA, Tamboli RS, Murumkar PR..  (2015)  Developing steroidal aromatase inhibitors-an effective armament to win the battle against breast cancer.,  105  [PMID:26469743] [10.1016/j.ejmech.2015.09.038]

Source