ID: ALA3706472
Chembl Id: CHEMBL3706472
PubChem CID: 122197266
Max Phase: Preclinical
Molecular Formula: C29H41N4O13S3+
Molecular Weight: 749.86
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(C3=CC(O)C(O)S3)C3=CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(O)S3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C29H40N4O13S3/c1-33(2)14-5-11(6-15(33)23-22(14)46-23)45-28(43)29(44,18-7-16(34)26(41)48-18)19-8-17(27(42)49-19)47-10-13(24(38)31-9-21(36)37)32-20(35)4-3-12(30)25(39)40/h7-8,11-17,22-23,26-27,34,41-42,44H,3-6,9-10,30H2,1-2H3,(H3-,31,32,35,36,37,38,39,40)/p+1/t11-,12-,13-,14-,15+,16?,17?,22-,23+,26?,27?,29?/m0/s1
Standard InChI Key: HVYJSKYZSWTFRS-LUVGYADSSA-O
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: 749.86 | Molecular Weight (Monoisotopic): 749.1827 | AlogP: -2.74 | #Rotatable Bonds: 15 |
| Polar Surface Area: 278.57 | Molecular Species: ZWITTERION | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.80 | CX Basic pKa: 9.29 | CX LogP: -10.48 | CX LogD: -10.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 49 | QED Weighted: 0.05 | Np Likeness Score: 0.84 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):