1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carbonyl]-pyrrolidine-2-carboxylic acid (2-amino-ethyl)-amide

ID: ALA2370642

PubChem CID: 73348509

Max Phase: Preclinical

Molecular Formula: C48H69N9O9S2

Molecular Weight: 980.27

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)NCCN)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/C48H69N9O9S2/c1-4-66-33-17-15-32(16-18-33)25-34-42(60)53-35(24-31-12-7-5-8-13-31)44(62)56-41(30(2)3)46(64)54-36(26-39(50)58)43(61)55-37(47(65)57-23-11-14-38(57)45(63)51-22-21-49)28-67-29-68-48(27-40(59)52-34)19-9-6-10-20-48/h5,7-8,12-13,15-18,30,34-38,41H,4,6,9-11,14,19-29,49H2,1-3H3,(H2,50,58)(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)/t34-,35-,36-,37-,38+,41+/m1/s1

Standard InChI Key: PBKKTMNDHMKKAM-OHGCLKBRSA-N

Molfile:

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M  END

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

Avpr2 Vasopressin V2 receptor (776 Activities)

Discover Target: Avpr2

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

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

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

Calculated Properties

Molecular Weight: 980.27	Molecular Weight (Monoisotopic): 979.4660	AlogP: 1.42	#Rotatable Bonds: 13
Polar Surface Area: 273.25	Molecular Species: BASE	HBA: 12	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.54	CX Basic pKa: 9.16	CX LogP: 0.78	CX LogD: -0.97
Aromatic Rings: 2	Heavy Atoms: 68	QED Weighted: 0.14	Np Likeness Score: 0.27

References

1. Callahan JF, Ashton-Shue D, Bryan HG, Bryan WM, Heckman GD, Kinter LB, McDonald JE, Moore ML, Schmidt DB, Silvestri JS.. (1989) Structure-activity relationships of novel vasopressin antagonists containing C-terminal diaminoalkanes and (aminoalkyl)guanidines., 32 (2): [PMID:2521519] [10.1021/jm00122a017]

1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carbonyl]-pyrrolidine-2-carboxylic acid (2-amino-ethyl)-amide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source