Bis(3-[14-Benzyl-11-(1H-indol-3-ylmethyl)-2-isobutyl-13-methyl-5-(2-methylsulfanyl-ethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexaaza-bicyclo[15.2.1]icos-18-en-8-yl]-propionamide)

ID: ALA3349687

PubChem CID: 118718516

Max Phase: Preclinical

Molecular Formula: C82H102N16O14S2

Molecular Weight: 1599.95

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H]1C(=O)N[C@@H](CCSCCSCC[C@@H]2NC(=O)[C@H](CC(C)C)N3C=C[C@@H](NC(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(N)=O)NC2=O)C3=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C=CN1C2=O

Standard InChI: InChI=1S/C82H102N16O14S2/c1-47(2)39-67-77(107)89-59(73(103)87-57(25-27-69(83)99)71(101)93-63(43-51-45-85-55-23-15-13-21-53(51)55)79(109)95(5)65(41-49-17-9-7-10-18-49)75(105)91-61-29-33-97(67)81(61)111)31-35-113-37-38-114-36-32-60-74(104)88-58(26-28-70(84)100)72(102)94-64(44-52-46-86-56-24-16-14-22-54(52)56)80(110)96(6)66(42-50-19-11-8-12-20-50)76(106)92-62-30-34-98(82(62)112)68(40-48(3)4)78(108)90-60/h7-24,29-30,33-34,45-48,57-68,85-86H,25-28,31-32,35-44H2,1-6H3,(H2,83,99)(H2,84,100)(H,87,103)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,106)(H,93,101)(H,94,102)/t57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-/m0/s1

Standard InChI Key: LMCOMIDLRGMFCZ-WGYBZKGQSA-N

Molfile:

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M  END

Associated Targets(non-human)

Tacr2 Neurokinin 2 receptor (373 Activities)

Discover Target: Tacr2

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

TACR1 Neurokinin 1 receptor (881 Activities)

Discover Target: TACR1

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

Tacr3 Neurokinin 3 receptor (158 Activities)

Discover Target: Tacr3

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: 1599.95	Molecular Weight (Monoisotopic): 1598.7203	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: ┄

Bis(3-[14-Benzyl-11-(1H-indol-3-ylmethyl)-2-isobutyl-13-methyl-5-(2-methylsulfanyl-ethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexaaza-bicyclo[15.2.1]icos-18-en-8-yl]-propionamide)

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source