| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637490
Max Phase: Preclinical
Molecular Formula: C24H33N5O12
Molecular Weight: 583.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NC2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
Standard InChI: InChI=1S/C24H33N5O12/c1-9-4-3-5-10(20(35)26-9)27-21(36)12-8-11(30)14(32)23(39-12)41-18(19(25)34)17-16(38-2)15(33)22(40-17)29-7-6-13(31)28-24(29)37/h6-11,14-18,22-23,30,32-33H,3-5H2,1-2H3,(H2,25,34)(H,26,35)(H,27,36)(H,28,31,37)/t9-,10?,11+,14+,15-,16+,17+,18-,22-,23-/m1/s1
Standard InChI Key: RVEJXOKUHHMFKS-KHYDSHGDSA-N
Associated Targets(non-human)
Mycobacterium avium 4587 Activities
Molecule Features
| Natural Product: Yes | 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: 583.55 | Molecular Weight (Monoisotopic): 583.2126 | AlogP: -4.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 253.76 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -3.81 | CX LogD: -3.81 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: 0.98 |
References
| 1. Makarov V, Salina E, Reynolds RC, Kyaw Zin PP, Ekins S.. (2020) Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosis., 63 (17): [PMID:32259446] [10.1021/acs.jmedchem.9b02075] |
Source
Source(1):