(2R)-1-(2-(5-(5-(5-(3-((3-(3-[14C]-carboxy-[14C]-benzamido)propyl)(methyl)ammonio)propylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-imidazol-4-ylamino)-4-(1-methyl-4-(1-methyl-4-(1-methyl-4-(1-methyl-1H-imidazole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1-oxobutan-2-aminium

ID: ALA3313963

PubChem CID: 118753737

Max Phase: Preclinical

Molecular Formula: C65H76N22O12

Molecular Weight: 1357.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C)CCCN[14C](=O)c1cccc([14C](=O)O)c1

Standard InChI: InChI=1S/C65H76N22O12/c1-79(20-11-16-68-55(88)37-13-10-14-38(23-37)65(98)99)21-12-17-69-57(90)46-24-39(30-81(46)3)71-59(92)48-27-42(33-83(48)5)74-62(95)51-29-44(35-86(51)8)76-64(97)54-77-52(36-87(54)9)78-56(89)45(66)15-18-70-58(91)47-25-40(31-82(47)4)72-60(93)49-26-41(32-84(49)6)73-61(94)50-28-43(34-85(50)7)75-63(96)53-67-19-22-80(53)2/h10,13-14,19,22-36,45H,11-12,15-18,20-21,66H2,1-9H3,(H,68,88)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,78,89)(H,98,99)/t45-/m1/s1/i55+2,65+2

Standard InChI Key: IFWPMTBDPBSCRY-NZGNBZLTSA-N

Molfile:

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M  ISO  2  33  14  36  14
M  END

Associated Targets(non-human)

Tumor (97 Activities)

Explore this target

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

Kidney (1278 Activities)

Explore this target

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

Lung (1108 Activities)

Explore this target

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

Liver (8163 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: 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: 1357.46	Molecular Weight (Monoisotopic): 1356.6013	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: ┄

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source