ID: ALA5094958
Max Phase: Preclinical
Molecular Formula: C31H40Cl2N4O5
Molecular Weight: 619.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1c(CNC(=O)[C@@H](CCC(=O)O)N2CCC(CCc3ccccc3)N3C[C@H](N)C[C@H]3C2=O)ccc(Cl)c1Cl
Standard InChI: InChI=1S/C31H40Cl2N4O5/c1-19(2)42-29-21(9-11-24(32)28(29)33)17-35-30(40)25(12-13-27(38)39)36-15-14-23(10-8-20-6-4-3-5-7-20)37-18-22(34)16-26(37)31(36)41/h3-7,9,11,19,22-23,25-26H,8,10,12-18,34H2,1-2H3,(H,35,40)(H,38,39)/t22-,23?,25-,26+/m1/s1
Standard InChI Key: ZMYGDVYJOWWRQS-HBLKJSOBSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 619.59 | Molecular Weight (Monoisotopic): 618.2376 | AlogP: 4.27 | #Rotatable Bonds: 12 |
| Polar Surface Area: 125.20 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 9.37 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -0.36 |
References
| 1. (2021) Cyclic trex1 inhibitors, |
Source
Source(1):