ID: ALA4650332
Cas Number: 2245053-57-8
PubChem CID: 135338378
Product Number: E610197, Order Now?
Max Phase: Phase
Molecular Formula: C22H23N3O6S
Molecular Weight: 457.51
Molecule Type: Small molecule
Associated Items:
Synonyms: Etavopivat | Ft-4202 | FT-4202
Canonical SMILES: O=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
Standard InChI: InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1
Standard InChI Key: KZFFYEPYCVDOGE-LJQANCHMSA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
-4.9891 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7036 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7036 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7036 2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 1.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 1.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7756 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7755 2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 0.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1146 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -1.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -2.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 -3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -2.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 3.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -0.1125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 0.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -0.5974 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
1 6 2 0
7 8 1 0
7 9 1 0
9 1 1 1
11 12 1 0
10 12 1 0
10 9 1 0
13 14 2 0
14 15 1 0
11 13 1 0
12 15 1 0
16 17 1 0
17 18 1 0
13 16 1 0
14 18 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
19 24 1 0
25 26 1 0
26 27 1 0
27 28 1 0
21 25 1 0
28 22 1 0
10 29 2 0
17 30 1 0
30 24 1 0
30 31 2 0
30 32 2 0
M END
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | 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: 457.51 | Molecular Weight (Monoisotopic): 457.1308 | AlogP: 0.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.25 | CX LogD: -0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -0.75 |
| 1. Unpublished dataset, |
| 2. (2020) Inhibiting ubiquitin specific peptidase 9x, |
| 3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
Source(3):