N-[6-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]naphthoyl]-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide

ID: ALA3985283

PubChem CID: 134157296

Max Phase: Preclinical

Molecular Formula: C72H101N19O18S

Molecular Weight: 1552.78

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)c1ccc2cc(NC(=O)CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)ccc2c1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C72H101N19O18S/c1-41(2)27-54(70(107)83-52(65(74)102)17-26-110-6)85-71(108)56(31-49-33-75-40-79-49)82-59(94)35-78-72(109)64(42(3)4)87-66(103)43(5)80-69(106)55(30-47-32-76-51-10-8-7-9-50(47)51)86-68(105)53(15-16-57(73)92)84-67(104)46-12-11-45-29-48(14-13-44(45)28-46)81-58(93)34-77-60(95)36-88-18-20-89(37-61(96)97)22-24-91(39-63(100)101)25-23-90(21-19-88)38-62(98)99/h7-14,28-29,32-33,40-43,52-56,64,76H,15-27,30-31,34-39H2,1-6H3,(H2,73,92)(H2,74,102)(H,75,79)(H,77,95)(H,78,109)(H,80,106)(H,81,93)(H,82,94)(H,83,107)(H,84,104)(H,85,108)(H,86,105)(H,87,103)(H,96,97)(H,98,99)(H,100,101)/t43-,52-,53-,54-,55-,56-,64-/m0/s1

Standard InChI Key: GQQQHHKTOZNOIZ-KZUDXLDBSA-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: 1552.78	Molecular Weight (Monoisotopic): 1551.7293	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-[6-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]naphthoyl]-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