Standard InChI: InChI=1S/C20H19NO3/c1-22-15-9-7-14(8-10-15)18-5-4-6-19(21-18)17-12-11-16(23-2)13-20(17)24-3/h4-13H,1-3H3
Standard InChI Key: XALBYFGOYHPROL-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
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A549 127892 Activities
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HeLa 62764 Activities
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Tubulin 5180 Activities
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Associated Targets(non-human)
Tubulin 2175 Activities
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Chorioallantoic membrane 375 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: 321.38
Molecular Weight (Monoisotopic): 321.1365
AlogP: 4.44
#Rotatable Bonds: 5
Polar Surface Area: 40.58
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 3.23
CX LogP: 4.35
CX LogD: 4.35
Aromatic Rings: 3
Heavy Atoms: 24
QED Weighted: 0.70
Np Likeness Score: -0.54
References
1.Zheng S, Zhong Q, Mottamal M, Zhang Q, Zhang C, Lemelle E, McFerrin H, Wang G.. (2014) Design, synthesis, and biological evaluation of novel pyridine-bridged analogues of combretastatin-A4 as anticancer agents., 57 (8):[PMID:24669888][10.1021/jm500002k]
