4-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propyl]-4-nitro-7-oxo-heptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid

ID: ALA4476638

PubChem CID: 155538587

Max Phase: Preclinical

Molecular Formula: C64H57N7O17

Molecular Weight: 1196.19

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C(CCC(CCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2ccccc12)C(=O)O

Standard InChI: InChI=1S/C64H57N7O17/c72-52(65-49(61(81)82)31-43-40-7-1-4-10-46(40)68-55(43)34-13-19-37(20-14-34)58(75)76)25-28-64(71(87)88,29-26-53(73)66-50(62(83)84)32-44-41-8-2-5-11-47(41)69-56(44)35-15-21-38(22-16-35)59(77)78)30-27-54(74)67-51(63(85)86)33-45-42-9-3-6-12-48(42)70-57(45)36-17-23-39(24-18-36)60(79)80/h1-24,49-51,68-70H,25-33H2,(H,65,72)(H,66,73)(H,67,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)

Standard InChI Key: ONBUQCFOCMYSRP-UHFFFAOYSA-N

Molfile:

 
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M  CHG  2  37   1  38  -1
M  END

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

Enterovirus A71 (1246 Activities)

Explore this target

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

Human immunodeficiency virus 2 (5592 Activities)

Explore this target

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1196.19	Molecular Weight (Monoisotopic): 1195.3811	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: ┄

References

1. Martínez-Gualda B, Sun L, Martí-Marí O, Noppen S, Abdelnabi R, Bator CM, Quesada E, Delang L, Mirabelli C, Lee H, Schols D, Neyts J, Hafenstein S, Camarasa MJ, Gago F, San-Félix A.. (2020) Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors., 63 (1): [PMID:31809045] [10.1021/acs.jmedchem.9b01737]
2. Martí-Marí O, Martínez-Gualda B, de la Puente-Secades S, Mills A, Quesada E, Abdelnabi R, Sun L, Boonen A, Noppen S, Neyts J, Schols D, Camarasa MJ, Gago F, San-Félix A.. (2021) Double Arylation of the Indole Side Chain of Tri- and Tetrapodal Tryptophan Derivatives Renders Highly Potent HIV-1 and EV-A71 Entry Inhibitors†., 64 (14.0): [PMID:34229438] [10.1021/acs.jmedchem.1c00315]

4-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propyl]-4-nitro-7-oxo-heptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source