ID: ALA3274194
Chembl Id: CHEMBL3274194
PubChem CID: 135705226
Max Phase: Preclinical
Molecular Formula: C19H21N7O6
Molecular Weight: 443.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2
Standard InChI: InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m1/s1
Standard InChI Key: OZRNSSUDZOLUSN-GFCCVEGCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 443.42 | Molecular Weight (Monoisotopic): 443.1553 | AlogP: 0.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 211.89 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.32 | CX Basic pKa: 2.07 | CX LogP: -1.44 | CX LogD: -7.86 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.17 |
| 1. Kisliuk RL, Strumpf D, Gaumont Y, Leary RP, Plante L.. (1977) Diastereoisomers of 5,10-methylene-5,6,7,8-tetrahydropteroyl-D-glutamic acid., 20 (11): [PMID:410932] [10.1021/jm00221a038] |
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