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ID: ALA5198675
PubChem CID: 86303928
Max Phase: Preclinical
Molecular Formula: C29H50O2
Molecular Weight: 430.72
Associated Items:
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
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 430.72 | Molecular Weight (Monoisotopic): 430.3811 | AlogP: 7.14 | #Rotatable Bonds: 5 |
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: 6.37 | CX LogD: 6.37 |
Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 2.31 |
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] |
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