[(2-{2-[2-(2,2-Diamino-vinyl)-thiazol-4-ylmethylsulfanyl]-ethylcarbamoyl}-acetylamino)-methyl]-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: ALA432671

Chembl Id: CHEMBL432671

Max Phase: Preclinical

Molecular Formula: C37H40N10O6S2

Molecular Weight: 784.93

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C37H40N10O6S2/c1-47-28-13-6-5-12-27(28)33(24-9-3-2-4-10-24)45-34(35(47)50)46-36(51)44-25-11-7-8-23(16-25)19-53-37(52)42-22-41-31(49)18-30(48)40-14-15-54-20-26-21-55-32(43-26)17-29(38)39/h2-13,16-17,21,34H,14-15,18-20,22,38-39H2,1H3,(H,40,48)(H,41,49)(H,42,52)(H2,44,46,51)/t34-/m0/s1

Standard InChI Key:  CJNQYXMLTMYGKY-UMSFTDKQSA-N

Alternative Forms

  1. Parent:

    ALA432671

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Associated Targets(Human)

CCKBR Tclin Cholecystokinin B receptor (3550 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cckbr Cholecystokinin B receptor (792 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cckar Cholecystokinin A receptor (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cckar Cholecystokinin receptor (88 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hrh2 Histamine H2 receptor (143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 784.93Molecular Weight (Monoisotopic): 784.2574AlogP: 3.06#Rotatable Bonds: 15
Polar Surface Area: 235.26Molecular Species: NEUTRALHBA: 12HBD: 7
#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.39CX Basic pKa: 4.45CX LogP: 2.13CX LogD: 2.13
Aromatic Rings: 4Heavy Atoms: 55QED Weighted: 0.05Np Likeness Score: -0.87

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,  (13): [10.1016/S0960-894X(96)00249-1]

Source