UCSF

ZINC01851132

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 31 Yes

Popular Name: Alimta Alimta

Find On: PubMed — Wikipedia — Google

CAS Numbers: 137281-23-3 , 150399-23-8 , 357166-29-1 , [150399-23-8]

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) -1.53 8.66 -125.65 5 11 -2 197 425.401 9 ↓
Lo Low (pH 4.5-6) -1.53 6.69 -70.69 6 11 -1 194 426.409 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.55e-02 g/l DrugBank-approved
Indications anticancer KeyOrganics Bioactives
biological_use Antineoplastic agent IBScreen Bioactives
mechanism Thymidylate synthase inhibitor IBScreen Bioactives

Activity (Go SEA)

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