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Methyl dibenzyl-L-phenylalaninate
ID: ALA5205458
Cas Number: 184774-09-2
PubChem CID: 15297227
Max Phase: Preclinical
Molecular Formula: C24H25NO2
Molecular Weight: 359.47
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
Standard InChI: InChI=1S/C24H25NO2/c1-27-24(26)23(17-20-11-5-2-6-12-20)25(18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3/t23-/m0/s1
Standard InChI Key: WPCLKDGMKGQLPX-QHCPKHFHSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
-1.7837 2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 0.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -2.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 -0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
1 6 1 0
4 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 6
12 13 1 0
13 14 1 0
12 15 2 0
11 16 1 0
16 17 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
17 22 1 0
23 10 2 0
24 23 1 0
25 24 2 0
26 25 1 0
27 26 2 0
10 27 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 359.47 | Molecular Weight (Monoisotopic): 359.1885 | AlogP: 4.47 | #Rotatable Bonds: 8 |
Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 6.80 | CX LogP: 5.49 | CX LogD: 5.39 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.26 |
References
1. Di Sarno V, Giovannelli P, Medina-Peris A, Ciaglia T, Di Donato M, Musella S, Lauro G, Vestuto V, Smaldone G, Di Matteo F, Bifulco G, Castoria G, Migliaccio A, Fernandez-Carvajal A, Campiglia P, Gomez-Monterrey I, Ostacolo C, Bertamino A.. (2022) New TRPM8 blockers exert anticancer activity over castration-resistant prostate cancer models., 238 [PMID:35598411] [10.1016/j.ejmech.2022.114435] |