(S)-N-(1-cyanocyclopropyl)-3-(1H-indol-3-yl)-2-(((R)-2,2,2-trifluoro-1-phenylethyl)amino)propanamide

Names and Identifiers

Canonical SMILES: N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N[C@H](c2ccccc2)C(F)(F)F)CC1

Standard InChI: InChI=1S/C23H21F3N4O/c24-23(25,26)20(15-6-2-1-3-7-15)29-19(21(31)30-22(14-27)10-11-22)12-16-13-28-18-9-5-4-8-17(16)18/h1-9,13,19-20,28-29H,10-12H2,(H,30,31)/t19-,20+/m0/s1

Standard InChI Key: RNJSOOXYHVOLCF-VQTJNVASSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4515535
---

Associated Targets(Human)

CTSL Tclin Cathepsin L (3852 Activities)

Discover Target: CTSL

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

U2OS (164939 Activities)

Explore this target

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

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

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

Trypanosoma cruzi (99888 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 426.44	Molecular Weight (Monoisotopic): 426.1667	AlogP: 4.14	#Rotatable Bonds: 7
Polar Surface Area: 80.71	Molecular Species: NEUTRAL	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.52	CX Basic pKa: 3.53	CX LogP: 3.99	CX LogD: 3.99
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.53	Np Likeness Score: -0.71

References

1. Gomes JC, Cianni L, Ribeiro J, Dos Reis Rocho F, da Costa Martins Silva S, Batista PHJ, Moraes CB, Franco CH, Freitas-Junior LHG, Kenny PW, Leitão A, Burtoloso ACB, de Vita D, Montanari CA.. (2019) Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement., 27 (22): [PMID:31561938] [10.1016/j.bmc.2019.115083]

Source

Source(1):

Scientific Literature