Standard InChI: InChI=1S/C21H26N6S/c1-21(2,28-17-9-8-15-6-4-5-7-16(15)14-17)18-23-19(22)25-20(24-18)27-12-10-26(3)11-13-27/h4-9,14H,10-13H2,1-3H3,(H2,22,23,24,25)
Standard InChI Key: AFNNYMZEMGROFW-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Dopamine D2 receptor 23596 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 394.55
Molecular Weight (Monoisotopic): 394.1940
AlogP: 3.39
#Rotatable Bonds: 4
Polar Surface Area: 71.17
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.09
CX LogP: 4.60
CX LogD: 4.43
Aromatic Rings: 3
Heavy Atoms: 28
QED Weighted: 0.68
Np Likeness Score: -1.07
References
1.Shahari MSB, Dolzhenko AV.. (2022) A closer look at N2,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities., 241 [PMID:35981459][10.1016/j.ejmech.2022.114645]
