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US9253997, 99
ID: ALA3958734
PubChem CID: 53374571
Max Phase: Preclinical
Molecular Formula: C12H15N3O5
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(NC(=O)NC[C@H](N)C(=O)O)cc1C(=O)O
Standard InChI: InChI=1S/C12H15N3O5/c1-6-2-3-7(4-8(6)10(16)17)15-12(20)14-5-9(13)11(18)19/h2-4,9H,5,13H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1
Standard InChI Key: WGVSAPYWOJGSHA-VIFPVBQESA-N
Molfile:
RDKit 2D
20 20 0 0 1 0 0 0 0 0999 V2000
2.3383 -1.3500 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
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4990 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8003 1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8024 2.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0990 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1394 1.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0969 -0.4636 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
0.0000 -1.5000 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
-1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 1
11 13 1 0
13 14 2 0
13 15 1 0
5 16 1 0
16 17 2 0
17 2 1 0
17 18 1 0
18 19 2 0
18 20 1 0
M END
Associated Targets(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 |
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: 281.27 | Molecular Weight (Monoisotopic): 281.1012 | AlogP: 0.23 | #Rotatable Bonds: 5 |
Polar Surface Area: 141.75 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 1.61 | CX Basic pKa: 8.50 | CX LogP: -2.17 | CX LogD: -5.39 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -0.95 |
References
1. (2016) Alkylamine derivative, |