[4-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-[(E,1R)-1-[difluoro(phenyl)methyl]-3-[(2R)-1-(7-ethoxy-7-oxo-heptyl)-5-oxo-pyrrolidin-2-yl]allyloxy]-2-oxo-ethyl]phenyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]phenyl]methoxycarbonylamino]-1-hydroxy-1-phosphono-butyl]phosphonic acid

ID: ALA4105167

PubChem CID: 137658050

Max Phase: Preclinical

Molecular Formula: C57H80F2N8O18P2

Molecular Weight: 1265.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)Cc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc(CO[14C](=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc2)cc1)C(F)(F)c1ccccc1

Standard InChI: InChI=1S/C57H80F2N8O18P2/c1-4-82-49(69)17-10-5-6-11-33-67-44(27-29-48(67)68)26-28-47(57(58,59)42-14-8-7-9-15-42)85-50(70)35-39-18-20-40(21-19-39)37-84-55(74)66-46(34-38(2)3)52(72)65-45(16-12-31-62-53(60)61)51(71)64-43-24-22-41(23-25-43)36-83-54(73)63-32-13-30-56(75,86(76,77)78)87(79,80)81/h7-9,14-15,18-26,28,38,44-47,75H,4-6,10-13,16-17,27,29-37H2,1-3H3,(H,63,73)(H,64,71)(H,65,72)(H,66,74)(H4,60,61,62)(H2,76,77,78)(H2,79,80,81)/b28-26+/t44-,45-,46-,47+/m0/s1/i54+2

Standard InChI Key: YTHMUYCYKJVXFI-GRHBIQFVSA-N

Molfile:

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M  ISO  1  78  14
M  END

Associated Targets(non-human)

Bone (232 Activities)

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

Liver (4264 Activities)

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

Spleen (303 Activities)

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

Kidney (678 Activities)

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

Heart (1007 Activities)

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

Brain (4256 Activities)

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

Rattus norvegicus (775804 Activities)

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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: 1265.25	Molecular Weight (Monoisotopic): 1264.5034	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: ┄

[4-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-[(E,1R)-1-[difluoro(phenyl)methyl]-3-[(2R)-1-(7-ethoxy-7-oxo-heptyl)-5-oxo-pyrrolidin-2-yl]allyloxy]-2-oxo-ethyl]phenyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]phenyl]methoxycarbonylamino]-1-hydroxy-1-phosphono-butyl]phosphonic acid

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source