LORAJMINE
ID: ALA3989762
Max Phase: Phase
Molecular Formula: C22H27ClN2O3
Molecular Weight: 402.92
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ajmaline 17-(chloroacetate)
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@H]1C3[C@H]5OC(=O)CCl
Standard InChI: InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3/t11-,12+,15-,16-,18?,19-,20+,21+,22+/m0/s1
Standard InChI Key: LAHDERDHXJFFJU-RVPOWFKMSA-N
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 402.92 | Molecular Weight (Monoisotopic): 402.1710 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 7.27 | CX LogP: 2.83 | CX LogD: 2.59 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: 2.24 |
References
| 1. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(1):