Standard InChI: InChI=1S/C23H24N8/c24-15-18-21(30-12-8-26-9-13-30)17-4-3-16(29-10-6-25-7-11-29)14-20(17)31-22(18)28-19-2-1-5-27-23(19)31/h1-5,14,25-26H,6-13H2
Standard InChI Key: YNUSDICYBWUPIN-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
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NCI-H460 60772 Activities
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MCF7 126967 Activities
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HEK293 82097 Activities
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quadruplex DNA 2700 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 412.50
Molecular Weight (Monoisotopic): 412.2124
AlogP: 1.73
#Rotatable Bonds: 2
Polar Surface Area: 84.52
Molecular Species: BASE
HBA: 8
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.11
CX LogP: 1.33
CX LogD: -1.51
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.52
Np Likeness Score: -1.15
References
1.Lončar B, Perin N, Mioč M, Boček I, Grgić L, Kralj M, Tomić S, Stojković MR, Hranjec M.. (2021) Novel amino substituted tetracyclic imidazo[4,5-b]pyridine derivatives: Design, synthesis, antiproliferative activity and DNA/RNA binding study., 217 [PMID:33751978][10.1016/j.ejmech.2021.113342]
