(6-methoxy-3-(4-(trifluoromethyl)phenyl)-1H-indole-2-carbonyl)phenylalanine

Names and Identifiers

Canonical SMILES: COc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c2c1

Standard InChI: InChI=1S/C26H21F3N2O4/c1-35-18-11-12-19-20(14-18)30-23(22(19)16-7-9-17(10-8-16)26(27,28)29)24(32)31-21(25(33)34)13-15-5-3-2-4-6-15/h2-12,14,21,30H,13H2,1H3,(H,31,32)(H,33,34)/t21-/m0/s1

Standard InChI Key: DATNIMILBMRGPJ-NRFANRHFSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4513765
---

Associated Targets(Human)

CCRF-CEM (65223 Activities)

Explore this target

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

RS4-11 (1012 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: 482.46	Molecular Weight (Monoisotopic): 482.1453	AlogP: 5.29	#Rotatable Bonds: 7
Polar Surface Area: 91.42	Molecular Species: ACID	HBA: 3	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.82	CX Basic pKa: ┄	CX LogP: 5.14	CX LogD: 1.88
Aromatic Rings: 4	Heavy Atoms: 35	QED Weighted: 0.33	Np Likeness Score: -0.49

References

1. Cury NM, Capitão RM, Almeida RDCB, Artico LL, Corrêa JR, Simão Dos Santos EF, Yunes JA, Correia CRD.. (2019) Synthesis and evaluation of 2-carboxy indole derivatives as potent and selective anti-leukemic agents., 181 [PMID:31408809] [10.1016/j.ejmech.2019.111570]

Source

Source(1):

Scientific Literature