Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Hydroxy-5,6-dimethylheptan-2-yl)-3,10,13-trimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

ID: ALA5198675

PubChem CID: 86303928

Max Phase: Preclinical

Molecular Formula: C29H50O2

Molecular Weight: 430.72

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C29H50O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h8,19-20,22-25,30-31H,9-18H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29-/m1/s1

Standard InChI Key:  KFNMXUHNHJZIRK-DPXZGAGYSA-N

Molfile:  

 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.7180    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600   -2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    2.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 18 17  1  0
 18 13  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  0
 21 20  1  0
 22 21  1  0
 22  9  1  0
  6 22  1  0
 22 23  1  1
 19 24  1  6
 18 25  1  1
 15 26  1  1
 15 27  1  0
 10 28  1  1
  9 29  1  6
  6 30  1  6
  5 31  1  6
  2 32  1  0
  2 33  1  6
  1 34  1  0
  1 35  1  0
M  END

Associated Targets(Human)

GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2A (719 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 430.72Molecular Weight (Monoisotopic): 430.3811AlogP: 7.14#Rotatable Bonds: 5
Polar Surface Area: 40.46Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.37CX LogD: 6.37
Aromatic Rings: Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: 2.31

References

1. Hill MD, Blanco MJ, Salituro FG, Bai Z, Beckley JT, Ackley MA, Dai J, Doherty JJ, Harrison BL, Hoffmann EC, Kazdoba TM, Lanzetta D, Lewis M, Quirk MC, Robichaud AJ..  (2022)  SAGE-718: A First-in-Class N-Methyl-d-Aspartate Receptor Positive Allosteric Modulator for the Potential Treatment of Cognitive Impairment.,  65  (13.0): [PMID:35785990] [10.1021/acs.jmedchem.2c00313]

Source