Standard InChI: InChI=1S/C27H29N3O2/c1-4-32-26-10-9-21-22(18(2)3)16-20(17-25(21)28-26)23-15-19-7-5-6-8-24(19)29-27(23)30-11-13-31-14-12-30/h5-10,15-18H,4,11-14H2,1-3H3
Standard InChI Key: RSTOHUDMHLBFLR-UHFFFAOYSA-N
Associated Targets(Human)
RS4-11 1012 Activities
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IM-9 160 Activities
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Apoptosis regulator Bcl-X 2604 Activities
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Bcl-2-related protein A1 291 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Apoptosis regulator Bcl-2 3787 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: 427.55
Molecular Weight (Monoisotopic): 427.2260
AlogP: 5.81
#Rotatable Bonds: 5
Polar Surface Area: 47.48
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 5.36
CX LogP: 6.46
CX LogD: 6.45
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.40
Np Likeness Score: -0.93
References
1.Saugues E, Debaud AL, Anizon F, Bonnefoy N, Moreau P.. (2012) Synthesis and biological activities of polyquinoline derivatives: new Bcl-2 family protein modulators., 57 [PMID:23047228][10.1016/j.ejmech.2012.09.012]
