(8R,9S,10R,13S,14S,16S,E)-17-ethylidene-16-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

ID: ALA4067560

PubChem CID: 137633423

Max Phase: Preclinical

Molecular Formula: C29H34FN3O

Molecular Weight: 459.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C1/[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C29H34FN3O/c1-4-23-27(33-17-26(31-32-33)18-5-8-20(30)9-6-18)16-25-22-10-7-19-15-21(34)11-13-28(19,2)24(22)12-14-29(23,25)3/h4-6,8-9,15,17,22,24-25,27H,7,10-14,16H2,1-3H3/b23-4-/t22-,24+,25+,27+,28+,29-/m1/s1

Standard InChI Key:  ZUDSQPQMUVSUJX-UESWEDANSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4067560

   ---

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

Calculated Properties

Molecular Weight: 459.61

Molecular Weight (Monoisotopic): 459.2686

AlogP: 6.71

#Rotatable Bonds: 2

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: 0.73

References

1. Lee D, Kim T, Kim KH, Ham J, Jang TS, Kang KS, Lee JW..  (2017)  Evaluation of guggulsterone derivatives as novel kidney cell protective agents against cisplatin-induced nephrotoxicity.,  27  (14): [PMID:28552338] [10.1016/j.bmcl.2017.05.033]

Source

Source(1):

• Scientific Literature