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Compounds
ALA33698

{3-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-propyl}-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester

ID: ALA33698

Chembl Id: CHEMBL33698

PubChem CID: 44281020

Max Phase: Preclinical

Molecular Formula: C44H51N7O6

Molecular Weight: 773.93

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21

Standard InChI: InChI=1S/C44H51N7O6/c1-50-38-21-7-6-20-37(38)40(34-16-4-2-5-17-34)48-41(42(50)53)49-43(54)47-35-18-10-15-33(28-35)31-57-44(55)46-23-12-22-39(52)45-24-13-27-56-36-19-11-14-32(29-36)30-51-25-8-3-9-26-51/h2,4-7,10-11,14-21,28-29,41H,3,8-9,12-13,22-27,30-31H2,1H3,(H,45,52)(H,46,55)(H2,47,49,54)/t41-/m0/s1

Standard InChI Key: YZHTWMSZYMJRIF-RWYGWLOXSA-N

Alternative Forms

Parent:

ALA33698
{3-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-propyl}-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester

Associated Targets(Human)

CCKBR Tclin Cholecystokinin B receptor (3550 Activities)

Discover Target: CCKBR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cckbr Cholecystokinin B receptor (792 Activities)

Discover Target: Cckbr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cckar Cholecystokinin A receptor (90 Activities)

Discover Target: Cckar

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cckar Cholecystokinin receptor (88 Activities)

Discover Target: Cckar

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hrh2 Histamine H2 receptor (143 Activities)

Discover Target: Hrh2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 773.93	Molecular Weight (Monoisotopic): 773.3901	AlogP: 6.23	#Rotatable Bonds: 16
Polar Surface Area: 153.70	Molecular Species: BASE	HBA: 8	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.24	CX Basic pKa: 8.74	CX LogP: 5.28	CX LogD: 3.92
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -0.88

References

1. Kawanishi Y, Ishihara S, Tsushima T, Seno K, Miyagoshi M, Hagishita S, Ishikawa M, Shima N, Shimamura M, Ishihara Y. (1996) Synthesis and pharmacological evaluation of highly potent dual histamine H2 and gastrin receptor antagonists, 6 (13): [10.1016/S0960-894X(96)00249-1]

Source

Source(1):

Scientific Literature