Standard InChI: InChI=1S/C26H29N7O2S/c1-21-5-4-6-23(13-21)16-33(36(34,35)26-18-30(2)20-29-26)12-11-32(17-25-15-28-19-31(25)3)24-9-7-22(14-27)8-10-24/h4-10,13,15,18-20H,11-12,16-17H2,1-3H3
Standard InChI Key: UXBVMEPFELTEOC-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
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Geranylgeranyl transferase type I 851 Activities
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Associated Targets(non-human)
Protein farnesyltransferase (PFT) 124 Activities
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Plasmodium falciparum 966862 Activities
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Protein farnesyltransferase 298 Activities
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Geranylgeranyl transferase type 1 44 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
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Properties
Molecular Weight: 503.63
Molecular Weight (Monoisotopic): 503.2103
AlogP: 3.23
#Rotatable Bonds: 10
Polar Surface Area: 100.05
Molecular Species: NEUTRAL
HBA: 8
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 9
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 6.22
CX LogP: 3.48
CX LogD: 3.46
Aromatic Rings: 4
Heavy Atoms: 36
QED Weighted: 0.33
Np Likeness Score: -1.50
References
1.Glenn MP, Chang SY, Hornéy C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.. (2006) Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites., 49 (19):[PMID:16970397][10.1021/jm060081v]
2.Fletcher S, Keaney EP, Cummings CG, Blaskovich MA, Hast MA, Glenn MP, Chang SY, Bucher CJ, Floyd RJ, Katt WP, Gelb MH, Van Voorhis WC, Beese LS, Sebti SM, Hamilton AD.. (2010) Structure-based design and synthesis of potent, ethylenediamine-based, mammalian farnesyltransferase inhibitors as anticancer agents., 53 (19):[PMID:20822181][10.1021/jm1001748]
