NESVATEGRAST
ID: ALA5315046
Max Phase: Phase
Molecular Formula: C23H27F2N5O4
Molecular Weight: 475.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
Standard InChI: InChI=1S/C23H27F2N5O4/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32)/t18-/m0/s1
Standard InChI Key: IGUVQCZYMKVWFL-SFHVURJKSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 475.50 | Molecular Weight (Monoisotopic): 475.2031 | AlogP: 3.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 107.89 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 6.52 | CX LogP: 0.69 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -0.88 |
References
| 1. International Nonproprietary Names for Pharmaceutical Substances (INN), |
Source
Source(1):