Standard InChI: InChI=1S/C17H19NO5/c1-20-11-5-6-12(13(18)9-11)16(19)10-7-14(21-2)17(23-4)15(8-10)22-3/h5-9H,18H2,1-4H3
Standard InChI Key: BBIRXLUOHUDFHM-UHFFFAOYSA-N
Associated Targets(Human)
COLO 205 50209 Activities
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HA22T cell line 61 Activities
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DLD-1 17511 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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HONE1 cell line 118 Activities
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MES-SA/Dx5 643 Activities
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KB 17409 Activities
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CPT30 cell line 7 Activities
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HT-29 80576 Activities
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TSGH 45 Activities
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Associated Targets(non-human)
Tubulin alpha chain 497 Activities
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Tubulin 2175 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
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Properties
Molecular Weight: 317.34
Molecular Weight (Monoisotopic): 317.1263
AlogP: 2.53
#Rotatable Bonds: 6
Polar Surface Area: 80.01
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 1.97
CX LogP: 2.62
CX LogD: 2.62
Aromatic Rings: 2
Heavy Atoms: 23
QED Weighted: 0.65
Np Likeness Score: -0.12
References
1.Hsieh HP, Liou JP, Lin YT, Mahindroo N, Chang JY, Yang YN, Chern SS, Tan UK, Chang CW, Chen TW, Lin CH, Chang YY, Wang CC.. (2003) Structure-activity and crystallographic analysis of benzophenone derivatives-the potential anticancer agents., 13 (1):[PMID:12467626][10.1016/s0960-894x(02)00850-8]
2.Liou JP, Chang CW, Song JS, Yang YN, Yeh CF, Tseng HY, Lo YK, Chang YL, Chang CM, Hsieh HP.. (2002) Synthesis and structure-activity relationship of 2-aminobenzophenone derivatives as antimitotic agents., 45 (12):[PMID:12036364][10.1021/jm010365+]
3.Liou JP, Chang JY, Chang CW, Chang CY, Mahindroo N, Kuo FM, Hsieh HP.. (2004) Synthesis and structure-activity relationships of 3-aminobenzophenones as antimitotic agents., 47 (11):[PMID:15139768][10.1021/jm0305974]
4.Ghinet A, Rigo B, Hénichart JP, Le Broc-Ryckewaert D, Pommery J, Pommery N, Thuru X, Quesnel B, Gautret P.. (2011) Synthesis and biological evaluation of phenstatin metabolites., 19 (20):[PMID:21920767][10.1016/j.bmc.2011.08.047]
