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ID: ALA3409335
Max Phase: Preclinical
Molecular Formula: C20H23N5O6S
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
ID: ALA3409335
Max Phase: Preclinical
Molecular Formula: C20H23N5O6S
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C20H23N5O6S/c21-20-24-16-15(18(29)25-20)10(9-22-16)3-1-2-4-11-5-7-13(32-11)17(28)23-12(19(30)31)6-8-14(26)27/h5,7,9,12H,1-4,6,8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t12-/m0/s1
Standard InChI Key: JLRJTWXBYRMGEB-LBPRGKRZSA-N
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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 |
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: 461.50 | Molecular Weight (Monoisotopic): 461.1369 | AlogP: 1.51 | #Rotatable Bonds: 11 |
Polar Surface Area: 191.26 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.61 | CX Basic pKa: 4.76 | CX LogP: 0.97 | CX LogD: -4.20 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.23 | Np Likeness Score: -0.32 |
1. Wang Y, Mitchell-Ryan S, Raghavan S, George C, Orr S, Hou Z, Matherly LH, Gangjee A.. (2015) Novel 5-substituted pyrrolo[2,3-d]pyrimidines as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase and as potential antitumor agents., 58 (3): [PMID:25602637] [10.1021/jm501787c] |
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