ID: ALA2078762
Chembl Id: CHEMBL2078762
Max Phase: Preclinical
Molecular Formula: C18H19N5O2S
Molecular Weight: 369.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1ccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)cc1
Standard InChI: InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(23-18(20)25)16(26-15)17(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
Standard InChI Key: CGUUQUFVJVXBEZ-ZDUSSCGKSA-N
Alternative Forms
Alternative Forms:
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 |
|---|
Calculated Properties
| Molecular Weight: 369.45 | Molecular Weight (Monoisotopic): 369.1259 | AlogP: 2.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.04 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 9.52 | CX LogP: 2.12 | CX LogD: 0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.54 |
References
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(1):