(S)-25-Amino-13-(4-amino-butyl)-22-benzyl-10-((R)-1-hydroxy-ethyl)-16-(1H-indol-3-ylmethyl)-7,19-dimethyl-6,12,18-tri(S)-oxo-9,15,21-tri(R)-oxo-24-oxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacosane-4-carboxylic acid

ID: ALA3350913

PubChem CID: 11468709

Max Phase: Preclinical

Molecular Formula: C42H58N10O10S2

Molecular Weight: 927.12

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI: InChI=1S/C42H58N10O10S2/c1-22-35(54)49-32(18-26-19-45-29-14-8-7-13-27(26)29)40(59)48-30(15-9-10-16-43)38(57)52-34(24(3)53)41(60)47-23(2)36(55)51-33(42(61)62)21-64-63-20-28(44)37(56)50-31(39(58)46-22)17-25-11-5-4-6-12-25/h4-8,11-14,19,22-24,28,30-34,45,53H,9-10,15-18,20-21,43-44H2,1-3H3,(H,46,58)(H,47,60)(H,48,59)(H,49,54)(H,50,56)(H,51,55)(H,52,57)(H,61,62)/t22-,23-,24+,28-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key: NMRRBNKBWQUUMO-KZGZDLGCSA-N

Molfile:

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M  END

Associated Targets(Human)

SSTR1 Tclin Somatostatin receptor 1 (861 Activities)

Discover Target: SSTR1

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

SSTR2 Tclin Somatostatin receptor 2 (1526 Activities)

Discover Target: SSTR2

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

SSTR3 Tclin Somatostatin receptor 3 (1562 Activities)

Discover Target: SSTR3

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

SSTR4 Tclin Somatostatin receptor 4 (1125 Activities)

Discover Target: SSTR4

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

SSTR5 Tclin Somatostatin receptor 5 (1477 Activities)

Discover Target: SSTR5

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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 927.12	Molecular Weight (Monoisotopic): 926.3779	AlogP: -1.30	#Rotatable Bonds: 10
Polar Surface Area: 329.06	Molecular Species: ZWITTERION	HBA: 13	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.46	CX Basic pKa: 10.19	CX LogP: -4.21	CX LogD: -4.61
Aromatic Rings: 3	Heavy Atoms: 64	QED Weighted: 0.08	Np Likeness Score: 0.95

(S)-25-Amino-13-(4-amino-butyl)-22-benzyl-10-((R)-1-hydroxy-ethyl)-16-(1H-indol-3-ylmethyl)-7,19-dimethyl-6,12,18-tri(S)-oxo-9,15,21-tri(R)-oxo-24-oxo-1,2-dithia-5,8,11,14,17,20,23-heptaaza-cyclohexacosane-4-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source