UCSF

ZINC05888248

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2006 27 No

Popular Name: 1,3-Propanediamine, N,N-bis(2-chloroethyl)-N'-(2-methoxy-9-acridinyl)-, dihydrochloride, hemihydrate; 9-((3-(Bis(2-chloroethyl)amino)propyl)amino)-2-methoxyacridine dihydrochloride hemihydrate; Acridine, 9-((3-(bis(2-chloroethyl)amino)propyl)amino)-2-meth 1,3-Propanediamine, N,N-bis(2-ch…

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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) 5.10 -0.91 -88.4 3 4 2 39 408.373 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 20 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 20 0.40 Functional ≤ 10μM

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