Standard InChI: InChI=1S/C28H31N3O2/c1-4-13-33-28-24(16-20-7-5-6-8-25(20)30-28)21-17-23(19(2)3)22-9-10-27(29-26(22)18-21)31-11-14-32-15-12-31/h5-10,16-19H,4,11-15H2,1-3H3
Standard InChI Key: NNSULNYBTSFDTD-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: 441.58
Molecular Weight (Monoisotopic): 441.2416
AlogP: 6.20
#Rotatable Bonds: 6
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: 5.83
CX LogP: 6.98
CX LogD: 6.97
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.36
Np Likeness Score: -1.04
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]
