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Compounds
ALA4448829

(3S,8S,9S,10R,13R,14S,17R)-17-((R)-5-Hydroxy-5-methylhexan-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: ALA4448829

Chembl Id: CHEMBL4448829

Cas Number: 1427208-12-5

PubChem CID: 118133591

Max Phase: Preclinical

Molecular Formula: C27H46O2

Molecular Weight: 402.66

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](CCC(C)(C)O)[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/C27H46O2/c1-18(11-13-24(2,3)28)21-9-10-22-20-8-7-19-17-25(4,29)15-16-26(19,5)23(20)12-14-27(21,22)6/h7,18,20-23,28-29H,8-17H2,1-6H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1

Standard InChI Key: GLXBRGHIMATFKV-ABXCMAEBSA-N

Alternative Forms

Parent:

ALA4448829
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Associated Targets(Human)

GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)

Discover Target: GRIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2A (719 Activities)

Discover Target: GRIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hippocampus (432 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 402.66	Molecular Weight (Monoisotopic): 402.3498	AlogP: 6.50	#Rotatable Bonds: 4
Polar Surface Area: 40.46	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.48	CX LogD: 5.48
Aromatic Rings: ┄	Heavy Atoms: 29	QED Weighted: 0.53	Np Likeness Score: 2.57

References

1. La DS, Salituro FG, Martinez Botella G, Griffin AM, Bai Z, Ackley MA, Dai J, Doherty JJ, Harrison BL, Hoffmann EC, Kazdoba TM, Lewis MC, Quirk MC, Robichaud AJ.. (2019) Neuroactive Steroid N-Methyl-d-aspartate Receptor Positive Allosteric Modulators: Synthesis, SAR, and Pharmacological Activity., 62 (16): [PMID:31390523] [10.1021/acs.jmedchem.9b00591]
2. 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

Source(1):

Scientific Literature