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(RS)-2-Amino-3-(5,6-dichloro-4'-(hydroxymethyl)biphenyl-3-yl)-propanoic Acid
ID: ALA3759809
PubChem CID: 127025768
Max Phase: Preclinical
Molecular Formula: C16H15Cl2NO3
Molecular Weight: 340.21
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(Cc1cc(Cl)c(Cl)c(-c2ccc(CO)cc2)c1)C(=O)O
Standard InChI: InChI=1S/C16H15Cl2NO3/c17-13-6-10(7-14(19)16(21)22)5-12(15(13)18)11-3-1-9(8-20)2-4-11/h1-6,14,20H,7-8,19H2,(H,21,22)
Standard InChI Key: MJNYDAQZWNWITE-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 5.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 -1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 -3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4915 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4879 -4.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 3.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
1 4 2 0
1 5 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
6 11 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
12 17 2 0
6 12 1 0
18 19 1 0
15 18 1 0
11 20 1 0
10 21 1 0
3 8 1 0
2 22 1 0
M END
Associated Targets(non-human)
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 |
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: 340.21 | Molecular Weight (Monoisotopic): 339.0429 | AlogP: 3.11 | #Rotatable Bonds: 5 |
Polar Surface Area: 83.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 1.96 | CX Basic pKa: 9.42 | CX LogP: 0.90 | CX LogD: 0.90 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: 0.38 |
References
1. Szymanska E, Frydenvang K, Pickering DS, Krintel C, Nielsen B, Kooshki A, Zachariassen LG, Olsen L, Kastrup JS, Johansen TN.. (2016) Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors., 59 (1): [PMID:26653877] [10.1021/acs.jmedchem.5b01666] |