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

ID: ALA4082032

PubChem CID: 137646688

Max Phase: Preclinical

Molecular Formula: C29H35N3O

Molecular Weight: 441.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C1/[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C29H35N3O/c1-4-23-27(32-18-26(30-31-32)19-8-6-5-7-9-19)17-25-22-11-10-20-16-21(33)12-14-28(20,2)24(22)13-15-29(23,25)3/h4-9,16,18,22,24-25,27H,10-15,17H2,1-3H3/b23-4-/t22-,24+,25+,27+,28+,29-/m1/s1

Standard InChI Key:  QGQGHSVMXNQHNS-UESWEDANSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4082032

   ---

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: 441.62

Molecular Weight (Monoisotopic): 441.2780

AlogP: 6.57

#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: 6.26

CX LogD: 6.26

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: 0.97

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