(3S,10S,14S)-3-(naphthalen-1-ylmethyl)-1,4,12-trioxo-1-((trans)-4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)cyclohexyl)-2,5,11,13-tetraazahexadecane-10,14,16-tricarboxylic acid

ID: ALA5282249

Max Phase: Preclinical

Molecular Formula: C49H71N9O16

Molecular Weight: 1042.15

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O

Standard InChI: InChI=1S/C49H71N9O16/c59-40(28-55-18-20-56(29-42(62)63)22-24-58(31-44(66)67)25-23-57(21-19-55)30-43(64)65)51-27-32-11-13-34(14-12-32)45(68)52-39(26-35-8-5-7-33-6-1-2-9-36(33)35)46(69)50-17-4-3-10-37(47(70)71)53-49(74)54-38(48(72)73)15-16-41(60)61/h1-2,5-9,32,34,37-39H,3-4,10-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t32-,34-,37-,38-,39-/m0/s1

Standard InChI Key: QWWSJCHBFVTYQL-KEXWGLBZSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1042.15	Molecular Weight (Monoisotopic): 1041.5019	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. Benešová M, Bauder-Wüst U, Schäfer M, Klika KD, Mier W, Haberkorn U, Kopka K, Eder M.. (2016) Linker Modification Strategies To Control the Prostate-Specific Membrane Antigen (PSMA)-Targeting and Pharmacokinetic Properties of DOTA-Conjugated PSMA Inhibitors., 59 (5): [PMID:26878194] [10.1021/acs.jmedchem.5b01210]

(3S,10S,14S)-3-(naphthalen-1-ylmethyl)-1,4,12-trioxo-1-((trans)-4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)cyclohexyl)-2,5,11,13-tetraazahexadecane-10,14,16-tricarboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source