(S)-2-((S)-1-((S)-2-((6S,9S,12S,15S,16S)-1,6-diamino-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-16-methyl-7,10,13-trioxo-2,8,11,14-tetraazaoctadecanecarbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

ID: ALA4873899

PubChem CID: 164625885

Max Phase: Preclinical

Molecular Formula: C50H68N10O10

Molecular Weight: 969.15

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI: InChI=1S/C50H68N10O10/c1-5-29(4)42(58-44(64)37(23-31-15-18-34(61)19-16-31)55-46(66)41(28(2)3)57-43(63)36(51)13-9-21-54-50(52)53)48(68)60-27-33-25-35(62)20-17-32(33)26-40(60)47(67)59-22-10-14-39(59)45(65)56-38(49(69)70)24-30-11-7-6-8-12-30/h6-8,11-12,15-20,25,28-29,36-42,61-62H,5,9-10,13-14,21-24,26-27,51H2,1-4H3,(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H,69,70)(H4,52,53,54)/t29-,36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key: KJMSMRFIBSPTDL-MUVJKTISSA-N

Molfile:

 
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M  END

Associated Targets(Human)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)

Discover Target: AGTR2

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 969.15	Molecular Weight (Monoisotopic): 968.5120	AlogP: 1.14	#Rotatable Bonds: 22
Polar Surface Area: 322.70	Molecular Species: ZWITTERION	HBA: 11	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.80	CX Basic pKa: 11.72	CX LogP: 0.24	CX LogD: -0.06
Aromatic Rings: 3	Heavy Atoms: 70	QED Weighted: 0.04	Np Likeness Score: 0.06

References

1. Tourwé D, Tsiailanis AD, Parisis N, Hirmiz B, Del Borgo M, Aguilar MI, Van der Poorten O, Ballet S, Widdop RE, Tzakos AG.. (2021) Using conformational constraints at position 6 of Angiotensin II to generate compounds with enhanced AT2R selectivity and proteolytic stability., 43 [PMID:33965531] [10.1016/j.bmcl.2021.128086]

(S)-2-((S)-1-((S)-2-((6S,9S,12S,15S,16S)-1,6-diamino-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-16-methyl-7,10,13-trioxo-2,8,11,14-tetraazaoctadecanecarbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source