19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaaza-spiro[5.19]pentacosane-10-carboxylic acid carbamoylmethyl-(3-guanidino-propyl)-amide

ID: ALA2372281

PubChem CID: 73354746

Max Phase: Preclinical

Molecular Formula: C46H67N11O9S2

Molecular Weight: 982.24

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSCC(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C46H67N11O9S2/c1-4-66-30-17-15-29(16-18-30)23-32-40(61)54-33(22-28-12-7-5-8-13-28)42(63)57-38(27(2)3)44(65)55-34(24-36(47)58)41(62)56-35(43(64)53-31(39(48)60)14-11-21-51-45(49)50)26-67-68-46(25-37(59)52-32)19-9-6-10-20-46/h5,7-8,12-13,15-18,27,31-35,38H,4,6,9-11,14,19-26H2,1-3H3,(H2,47,58)(H2,48,60)(H,52,59)(H,53,64)(H,54,61)(H,55,65)(H,56,62)(H,57,63)(H4,49,50,51)/t31-,32+,33-,34-,35?,38-/m0/s1

Standard InChI Key:  RKWOSZKALALWQX-CUSBUNPBSA-N

Molfile:  

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M  END

Associated Targets(Human)

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sus scrofa (849 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AVPR2 Vasopressin V2 receptor (129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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: 982.24Molecular Weight (Monoisotopic): 981.4565AlogP: 0.34#Rotatable Bonds: 16
Polar Surface Area: 334.41Molecular Species: BASEHBA: 12HBD: 10
#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 14#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.44CX Basic pKa: 10.83CX LogP: -0.44CX LogD: -2.49
Aromatic Rings: 2Heavy Atoms: 68QED Weighted: 0.05Np Likeness Score: 0.78

References

1. Moore ML, Albrightson C, Brickson B, Bryan HG, Caldwell N, Callahan JF, Foster J, Kinter LB, Newlander KA, Schmidt DB..  (1988)  Dicarbavasopressin antagonist analogues exhibit reduced in vivo agonist activity.,  31  (8): [PMID:3397986] [10.1021/jm00403a001]

Source