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

ID: ALA4104414

PubChem CID: 137656952

Max Phase: Preclinical

Molecular Formula: C27H36N4O

Molecular Weight: 432.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H36N4O/c1-4-22-25(31-17-19(29-30-31)7-5-6-14-28)16-24-21-9-8-18-15-20(32)10-12-26(18,2)23(21)11-13-27(22,24)3/h4,15,17,21,23-25H,5-13,16H2,1-3H3/b22-4-/t21-,23+,24+,25+,26+,27-/m1/s1

Standard InChI Key:  KOKHDUXVXYDCMJ-VGUVVZNNSA-N

Molfile:  

     RDKit          2D

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    2.8918  -20.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4104414

   ---

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: 432.61

Molecular Weight (Monoisotopic): 432.2889

AlogP: 5.75

#Rotatable Bonds: 4

Polar Surface Area: 71.57

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.40

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 1.00

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