5-(3-(4-((R)-1-((7S,10S,13S,16S,19R,22S,25R)-16,19-bis((1H-indol-3-yl)methyl)-5-(2-amino-2-oxoethyl)-13-(4-aminobutyl)-7,22-dibenzyl-10-((R)-1-hydroxyethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-25-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-4-oxobutyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ID: ALA4216556

PubChem CID: 145973514

Max Phase: Preclinical

Molecular Formula: C91H97N15O16S3

Molecular Weight: 1753.07

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CSSCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI: InChI=1S/C91H97N15O16S3/c1-52(107)81-88(118)103-74(42-55-22-9-4-10-23-55)89(119)106(50-78(93)110)38-39-124-125-51-75(104-83(113)70(40-53-18-5-2-6-19-53)98-79(111)29-17-37-94-91(123)97-58-30-33-63(66(45-58)90(120)121)80-64-34-31-59(108)46-76(64)122-77-47-60(109)32-35-65(77)80)87(117)100-71(41-54-20-7-3-8-21-54)84(114)101-73(44-57-49-96-68-27-14-12-25-62(57)68)86(116)102-72(43-56-48-95-67-26-13-11-24-61(56)67)85(115)99-69(82(112)105-81)28-15-16-36-92/h2-14,18-27,30-35,45-49,52,69-75,81,95-96,107-108H,15-17,28-29,36-44,50-51,92H2,1H3,(H2,93,110)(H,98,111)(H,99,115)(H,100,117)(H,101,114)(H,102,116)(H,103,118)(H,104,113)(H,105,112)(H,120,121)(H2,94,97,123)/t52-,69+,70-,71+,72+,73-,74+,75+,81+/m1/s1

Standard InChI Key: ZYQBYLWPWPUCOK-UCDSCSKHSA-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

SSTR5 Tclin Somatostatin receptor type 2/type 5 (4 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: 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: 1753.07	Molecular Weight (Monoisotopic): 1751.6400	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. Ragozin E, Hesin A, Bazylevich A, Tuchinsky H, Bovina A, Shekhter Zahavi T, Oron-Herman M, Kostenich G, Firer MA, Rubinek T, Wolf I, Luboshits G, Sherman MY, Gellerman G.. (2018) New somatostatin-drug conjugates for effective targeting pancreatic cancer., 26 (13): [PMID:30017114] [10.1016/j.bmc.2018.06.032]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source