3-[8-Benzyl-5-(1H-indol-3-ylmethyl)-14-isobutyl-17-(2-methylsulfanyl-ethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16hexaaza-cyclooctadec-2-yl]-propionamide

ID: ALA3349620

Cas Number: 125989-12-0

PubChem CID: 9875437

Max Phase: Preclinical

Molecular Formula: C38H50N8O7S

Molecular Weight: 762.93

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI: InChI=1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28-,29-,30-,31-/m0/s1

Standard InChI Key: HOUZPIDCIQWWLS-QKUYTOGTSA-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: 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: 762.93	Molecular Weight (Monoisotopic): 762.3523	AlogP: 0.57	#Rotatable Bonds: 12
Polar Surface Area: 233.48	Molecular Species: NEUTRAL	HBA: 8	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.44	CX Basic pKa: ┄	CX LogP: 0.37	CX LogD: 0.37
Aromatic Rings: 3	Heavy Atoms: 54	QED Weighted: 0.13	Np Likeness Score: 0.49

3-[8-Benzyl-5-(1H-indol-3-ylmethyl)-14-isobutyl-17-(2-methylsulfanyl-ethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16hexaaza-cyclooctadec-2-yl]-propionamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source