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ID: ALA85436
Max Phase: Preclinical
Molecular Formula: C18H21N5O6S2
Molecular Weight: 467.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1)S2
Standard InChI: InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m1/s1
Standard InChI Key: HHKAOUMVRGSKLS-QVDQXJPCSA-N
Associated Targets(Human)
GAR transformylase 531 Activities
CCRF-CEM 65223 Activities
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Folate receptor alpha 184 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Folylpoly-gamma-glutamate synthetase 93 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 467.53 | Molecular Weight (Monoisotopic): 467.0933 | AlogP: 1.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 187.76 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 3.44 | CX LogP: 1.35 | CX LogD: -4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: -0.33 |
References
| 1. Varney MD, Palmer CL, Romines WH, Boritzki T, Margosiak SA, Almassy R, Janson CA, Bartlett C, Howland EJ, Ferre R.. (1997) Protein structure-based design, synthesis, and biological evaluation of 5-thia-2,6-diamino-4(3H)-oxopyrimidines: potent inhibitors of glycinamide ribonucleotide transformylase with potent cell growth inhibition., 40 (16): [PMID:9258357] [10.1021/jm9607459] |
Source
Source(1):