UCSF

ZINC18187616

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 11 Yes

Popular Name: 2-Amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol 2-Amino-7H-pyrrolo[2,3-d]pyrimid…

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CAS Numbers: 41687-92-7 , 731824-58-1 , 7355-55-7 , [7355-55-7]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.49 1.49 -15.51 3 5 0 84 150.141 0 ↓
Ref Reference (pH 7) -0.20 1.72 -13.5 4 5 0 88 150.141 0 ↓
Hi High (pH 8-9.5) -1.07 0.78 -46.47 2 5 -1 77 149.133 0 ↓
Hi High (pH 8-9.5) -1.07 0.78 -46.46 2 5 -1 77 149.133 0 ↓
Hi High (pH 8-9.5) -1.07 0.81 -14.78 3 5 0 80 150.141 0 ↓
Hi High (pH 8-9.5) -1.07 0.81 -14.77 3 5 0 80 150.141 0 ↓
Hi High (pH 8-9.5) -1.07 0.68 -33.16 2 5 -1 77 149.133 0 ↓
Hi High (pH 8-9.5) -0.89 0.66 -48.92 1 5 -1 78 149.133 0 ↓
Hi High (pH 8-9.5) -0.03 -0.64 -50.96 2 5 -1 87 149.133 0 ↓
Hi High (pH 8-9.5) -1.07 0.68 -33.17 2 5 -1 77 149.133 0 ↓
Lo Low (pH 4.5-6) -0.49 1.94 -44.16 4 5 1 86 151.149 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.76e+00 g/l DrugBank-experimental
Purity 85-90% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 560 0.80 Binding ≤ 10μM
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.70 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 550 0.80 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 560 0.80 Binding ≤ 1μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 550 0.80 Binding ≤ 1μM
DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 560 0.80 Binding ≤ 10μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 550 0.80 Binding ≤ 10μM
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 3000 0.70 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Metabolism of folate and pterines
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.