Standard InChI: InChI=1S/C28H35N3O4/c32-26(29-22-8-4-7-21(12-22)27(33)34)24-23(30-25(31-24)20-5-2-1-3-6-20)16-35-28-13-17-9-18(14-28)11-19(10-17)15-28/h4,7-8,12,17-20H,1-3,5-6,9-11,13-16H2,(H,29,32)(H,30,31)(H,33,34)
Standard InChI Key: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Associated Targets(Human)
Cholecystokinin B receptor 3550 Activities
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Cholecystokinin A receptor 4460 Activities
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Associated Targets(non-human)
Cholecystokinin B receptor 729 Activities
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Cholecystokinin B receptor 792 Activities
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Cholecystokinin A receptor 976 Activities
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Cholecystokinin B receptor 36 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: 477.61
Molecular Weight (Monoisotopic): 477.2628
AlogP: 5.89
#Rotatable Bonds: 7
Polar Surface Area: 104.31
Molecular Species: ACID
HBA: 4
HBD: 3
#RO5 Violations: 1
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.06
CX Basic pKa: 3.36
CX LogP: 4.66
CX LogD: 1.91
Aromatic Rings: 2
Heavy Atoms: 35
QED Weighted: 0.46
Np Likeness Score: -0.70
References
1.Buck IM, Black JW, Cooke T, Dunstone DJ, Gaffen JD, Griffin EP, Harper EA, Hull RA, Kalindjian SB, Lilley EJ, Linney ID, Low CM, McDonald IM, Pether MJ, Roberts SP, Shankley NP, Shaxted ME, Steel KI, Sykes DA, Tozer MJ, Watt GF, Walker MK, Wright L, Wright PT.. (2005) Optimization of the in vitro and in vivo properties of a novel series of 2,4,5-trisubstituted imidazoles as potent cholecystokinin-2 (CCK2) antagonists., 48 (22):[PMID:16250639][10.1021/jm0490686]
2.McDonald IM, Black JW, Buck IM, Dunstone DJ, Griffin EP, Harper EA, Hull RA, Kalindjian SB, Lilley EJ, Linney ID, Pether MJ, Roberts SP, Shaxted ME, Spencer J, Steel KI, Sykes DA, Walker MK, Watt GF, Wright L, Wright PT, Xun W.. (2007) Optimization of 1,3,4-benzotriazepine-based CCK(2) antagonists to obtain potent, orally active inhibitors of gastrin-mediated gastric acid secretion., 50 (13):[PMID:17536796][10.1021/jm070139l]
3.Low CM, Vinter JG.. (2008) Rationalizing the activities of diverse cholecystokinin 2 receptor antagonists using molecular field points., 51 (3):[PMID:18201065][10.1021/jm070880t]
