| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303823
Max Phase: Preclinical
Molecular Formula: C24H32N6O10
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H22N6O3.C6H10O7/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24);1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6-/m.0/s1
Standard InChI Key: GYBNBSCSQPITAU-LQGIGNHCSA-N
Associated Targets(non-human)
Pneumocystis carinii 749 Activities
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: 370.41 | Molecular Weight (Monoisotopic): 370.1753 | AlogP: 2.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.10 | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.49 |
References
| 1. Gangjee A, Shi J, Queener SF, Barrows LR, Kisliuk RL.. (1993) Synthesis of 5-methyl-5-deaza nonclassical antifolates as inhibitors of dihydrofolate reductases and as potential antipneumocystis, antitoxoplasma, and antitumor agents., 36 (22): [PMID:8230134] [10.1021/jm00074a026] |
Source
Source(1):