ID: ALA2251597
Cas Number: 111479-05-1
PubChem CID: 16213016
Product Number: P114565, Order Now?
Max Phase: Preclinical
Molecular Formula: C22H22ClN3O5
Molecular Weight: 443.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
Standard InChI: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
Standard InChI Key: FROBCXTULYFHEJ-OAHLLOKOSA-N
Molfile:
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
11.8388 -16.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8144 -17.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5083 -17.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5591 -16.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1449 -16.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0941 -17.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3982 -17.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6780 -17.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9840 -17.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0104 -16.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7307 -15.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4246 -16.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3165 -15.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9003 -15.8768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5962 -16.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 -17.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8495 -17.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1556 -17.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 -17.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -17.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -16.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4861 -15.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1800 -16.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -17.4206 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.1713 -15.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8916 -14.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9180 -13.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6383 -13.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6627 -12.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9688 -12.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3830 -12.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 1
1 4 2 0
1 5 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
7 12 2 0
6 7 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
14 23 1 0
18 23 1 0
13 15 1 0
20 24 1 0
10 13 1 0
2 6 1 0
25 26 1 0
29 30 1 0
29 31 1 0
28 29 2 0
27 28 1 0
26 27 1 0
5 25 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 443.89 | Molecular Weight (Monoisotopic): 443.1248 | AlogP: 4.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.89 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -1.18 |
| 1. Damalas CA.. (2009) Pyrithiobac reduces control of green foxtail (Setaria viridis) and bristly foxtail (Setaria verticillata) by propaquizafop, 28 (7): [10.1016/j.cropro.2009.03.004] |
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