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Compounds
ALA2369778

13-Benzyl-7-carbamoylmethyl-20,20-dicyclopentyl-16-(4-ethoxy-benzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid [5-amino-1-(1-carbamoyl-4-guanidino-butylcarbamoyl)-pentyl]-amide

ID: ALA2369778

Chembl Id: CHEMBL2369778

PubChem CID: 73345411

Max Phase: Preclinical

Molecular Formula: C57H87N13O10S2

Molecular Weight: 1178.54

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOc1ccc(C[C@H]2NC(=O)CC(C3CCCC3)(C3CCCC3)SSC[C@@H](C(=O)N[C@@H](CCCCN)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/C57H87N13O10S2/c1-4-80-39-25-23-36(24-26-39)30-42-51(75)67-43(29-35-15-6-5-7-16-35)53(77)70-48(34(2)3)55(79)68-44(31-46(59)71)52(76)69-45(33-81-82-57(32-47(72)64-42,37-17-8-9-18-37)38-19-10-11-20-38)54(78)66-41(21-12-13-27-58)50(74)65-40(49(60)73)22-14-28-63-56(61)62/h5-7,15-16,23-26,34,37-38,40-45,48H,4,8-14,17-22,27-33,58H2,1-3H3,(H2,59,71)(H2,60,73)(H,64,72)(H,65,74)(H,66,78)(H,67,75)(H,68,79)(H,69,76)(H,70,77)(H4,61,62,63)/t40-,41-,42+,43-,44-,45-,48-/m0/s1

Standard InChI Key: PACPSUFYRVUEPS-LBIVJJIOSA-N

Alternative Forms

Parent:

ALA2369778
(4R,7S,10S,13S,16R)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-(2-amino-2-oxoethyl)-13-benzyl-20,20-dicyclopentyl-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,

Associated Targets(Human)

ADCY4 Tbio Adenylate cyclase (52 Activities)

Discover Target: ADCY4

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

Associated Targets(non-human)

AVPR2 Vasopressin V2 receptor (129 Activities)

Discover Target: AVPR2

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: Unknown	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: 1178.54	Molecular Weight (Monoisotopic): 1177.6140	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Ali FE, Chang HL, Huffman WF, Heckman G, Kinter LB, Weidley EF, Edwards R, Schmidt D, Ashton-Shue D, Stassen FL.. (1987) Potent vasopressin antagonists modified at the carboxy-terminal tripeptide tail., 30 (12): [PMID:2960813] [10.1021/jm00395a019]

Source

Source(1):

Scientific Literature