US8952128, 13

ID: ALA3647689

PubChem CID: 91809290

Max Phase: Preclinical

Molecular Formula: C87H110FN17O12S

Molecular Weight: 1637.01

Molecule Type: Small molecule

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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@H](Cc2ccc(O)cc2)NC(=O)C[S+]([O-])C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O

Standard InChI: InChI=1S/C87H110FN17O12S/c1-52(106)78-86(116)103-71(43-56-28-32-60(88)33-29-56)79(109)92-37-14-12-24-68(96-48-61(39-55-30-34-62(107)35-31-55)97-76(108)51-118(117)50-57-40-65-64-22-15-26-67-77(64)59(47-95-67)45-75(65)105(2)49-57)80(110)98-70(27-16-38-93-87(90)91)81(111)100-72(41-53-17-5-3-6-18-53)83(113)101-73(42-54-19-7-4-8-20-54)84(114)102-74(44-58-46-94-66-23-10-9-21-63(58)66)85(115)99-69(82(112)104-78)25-11-13-36-89/h3-10,15,17-23,26,28-35,46-47,52,57,61,65,68-75,78,94-96,106-107H,11-14,16,24-25,27,36-45,48-51,89H2,1-2H3,(H,92,109)(H,97,108)(H,98,110)(H,99,115)(H,100,111)(H,101,113)(H,102,114)(H,103,116)(H,104,112)(H4,90,91,93)/t52-,57-,61+,65-,68-,69+,70+,71+,72+,73+,74-,75-,78+,118?/m1/s1

Standard InChI Key: KBPQEKWHQJZFGJ-HRADTXOISA-N

Molfile:

     RDKit          2D

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M  CHG  2  99   1 100  -1
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

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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: 1637.01	Molecular Weight (Monoisotopic): 1635.8225	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: ┄

US8952128, 13

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source