N-[(3beta,5beta,12alpha)-3-[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-D-phenylalanyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide

ID: ALA3978343

PubChem CID: 134152732

Max Phase: Preclinical

Molecular Formula: C77H108N20O19S

Molecular Weight: 1649.90

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C77H108N20O19S/c1-45(2)32-57(74(113)88-55(69(79)108)22-31-117-6)91-76(115)60(35-52-37-80-44-84-52)87-63(100)39-83-77(116)68(46(3)4)93-70(109)47(5)85-73(112)59(34-50-36-81-54-15-11-10-14-53(50)54)92-72(111)56(20-21-61(78)98)89-75(114)58(33-48-12-8-7-9-13-48)90-71(110)49-16-18-51(19-17-49)86-62(99)38-82-64(101)40-94-23-25-95(41-65(102)103)27-29-97(43-67(106)107)30-28-96(26-24-94)42-66(104)105/h7-19,36-37,44-47,55-60,68,81H,20-35,38-43H2,1-6H3,(H2,78,98)(H2,79,108)(H,80,84)(H,82,101)(H,83,116)(H,85,112)(H,86,99)(H,87,100)(H,88,113)(H,89,114)(H,90,110)(H,91,115)(H,92,111)(H,93,109)(H,102,103)(H,104,105)(H,106,107)/t47-,55-,56-,57-,58-,59-,60-,68-/m1/s1

Standard InChI Key: ONPLXQJFMHZQAD-UPCXMRPQSA-N

Molfile:

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M  END

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: 1649.90	Molecular Weight (Monoisotopic): 1648.7820	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: ┄

N-[(3beta,5beta,12alpha)-3-[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-D-phenylalanyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source