US8952128, 26

ID: ALA3647701

PubChem CID: 91809302

Max Phase: Preclinical

Molecular Formula: C78H102N16O9S

Molecular Weight: 1439.84

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](NCCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI: InChI=1S/C78H102N16O9S/c1-48(95)69-77(103)92-63(39-49-20-6-3-7-21-49)70(96)83-34-17-15-29-60(82-36-37-104-47-52-38-57-56-27-18-31-59-68(56)54(45-86-59)43-67(57)94(2)46-52)71(97)87-62(32-19-35-84-78(80)81)72(98)89-64(40-50-22-8-4-9-23-50)74(100)90-65(41-51-24-10-5-11-25-51)75(101)91-66(42-53-44-85-58-28-13-12-26-55(53)58)76(102)88-61(73(99)93-69)30-14-16-33-79/h3-13,18,20-28,31,44-45,48,52,57,60-67,69,82,85-86,95H,14-17,19,29-30,32-43,46-47,79H2,1-2H3,(H,83,96)(H,87,97)(H,88,102)(H,89,98)(H,90,100)(H,91,101)(H,92,103)(H,93,99)(H4,80,81,84)/t48-,52-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1

Standard InChI Key: RLNOIVAKZZSAAF-AJOPKFPVSA-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

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: 1439.84	Molecular Weight (Monoisotopic): 1438.7736	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, 26

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source