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[2-[[2-(4-methoxyphenyl)benzotriazol-5-yl]amino]-2-oxo-ethyl] nitrate
ID: ALA5286750
Max Phase: Preclinical
Molecular Formula: C15H13N5O5
Molecular Weight: 343.30
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(-n2nc3ccc(NC(=O)CO[N+](=O)[O-])cc3n2)cc1
Standard InChI: InChI=1S/C15H13N5O5/c1-24-12-5-3-11(4-6-12)19-17-13-7-2-10(8-14(13)18-19)16-15(21)9-25-20(22)23/h2-8H,9H2,1H3,(H,16,21)
Standard InChI Key: KIZBIVUBRVKWJX-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
-3.2061 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 0.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 -0.4035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 0.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7030 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -0.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 0.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3497 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
5 4 2 0
6 5 1 0
7 6 1 0
8 7 1 0
9 8 2 0
4 9 1 0
7 10 2 0
10 11 1 0
12 11 1 0
6 12 2 0
11 13 1 0
14 13 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
13 18 1 0
16 19 1 0
19 20 1 0
2 21 2 0
1 22 1 0
22 23 1 0
23 24 1 0
23 25 2 0
M CHG 2 23 1 24 -1
M END
Associated Targets(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: 343.30 | Molecular Weight (Monoisotopic): 343.0917 | AlogP: 1.58 | #Rotatable Bonds: 6 |
Polar Surface Area: 121.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.45 | CX Basic pKa: ┄ | CX LogP: 2.38 | CX LogD: 2.38 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.94 |
References
1. Ha S, Luo G, Xiang H.. (2022) A Comprehensive Overview of Small-Molecule Androgen Receptor Degraders: Recent Progress and Future Perspectives., 65 (24.0): [PMID:36459083] [10.1021/acs.jmedchem.2c01487] |