| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249769
Max Phase: Preclinical
Molecular Formula: C27H27N7O8S
Molecular Weight: 609.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)Cc2cnc3nc(N)nc(O)c3n2)cc1
Standard InChI: InChI=1S/C27H27N7O8S/c1-15-2-8-19(9-3-15)43(41,42)34(14-18-12-29-23-22(30-18)25(38)33-27(28)32-23)13-16-4-6-17(7-5-16)24(37)31-20(26(39)40)10-11-21(35)36/h2-9,12,20H,10-11,13-14H2,1H3,(H,31,37)(H,35,36)(H,39,40)(H3,28,29,32,33,38)/t20-/m0/s1
Standard InChI Key: MFBHBNCBSHCMEA-FQEVSTJZSA-N
Associated Targets(non-human)
Lacticaseibacillus casei 578 Activities
Enterococcus faecium 13803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dihydrofolate reductase 640 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thymidylate synthase 501 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 609.62 | Molecular Weight (Monoisotopic): 609.1642 | AlogP: 1.45 | #Rotatable Bonds: 12 |
| Polar Surface Area: 238.89 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.29 | CX Basic pKa: 2.68 | CX LogP: 1.30 | CX LogD: -4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.86 |
References
| 1. Nair MG, O'Neal PC, Baugh CM, Kisliuk RL, Gaumont Y, Rodman M.. (1978) Folate analogues altered in the C9-N10 bridge region: N10-Toxylisohomofolic acid and N10-Toxylisohomoaminopterin., 21 (7): [PMID:97383] [10.1021/jm00205a015] |
Source
Source(1):