ID: ALA3706471
Max Phase: Preclinical
Molecular Formula: C29H39N4O11S3+
Molecular Weight: 715.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(C3=CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(O)S3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C29H38N4O11S3/c1-33(2)16-8-13(9-17(33)24-23(16)44-24)43-28(41)29(42,19-4-3-7-45-19)20-10-18(27(40)47-20)46-12-15(25(37)31-11-22(35)36)32-21(34)6-5-14(30)26(38)39/h3-4,7,10,13-18,23-24,27,40,42H,5-6,8-9,11-12,30H2,1-2H3,(H3-,31,32,34,35,36,37,38,39)/p+1/t13-,14-,15-,16-,17+,18?,23-,24+,27?,29?/m0/s1
Standard InChI Key: IDVMMMDQUJJQSL-LMNSKPOLSA-O
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: 715.85 | Molecular Weight (Monoisotopic): 715.1772 | AlogP: -0.84 | #Rotatable Bonds: 15 |
| Polar Surface Area: 238.11 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.80 | CX Basic pKa: 9.29 | CX LogP: -8.05 | CX LogD: -7.57 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: 0.64 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):