(14S,18S)-1,8,16-trioxo-1-(4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)phenyl)-2,9,15,17-tetraazaicosane-14,18,20-tricarboxylic acid

ID: ALA5289867

Max Phase: Preclinical

Molecular Formula: C42H65N9O16

Molecular Weight: 952.03

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)CCCCCNC(=O)c1ccc(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/C42H65N9O16/c52-33(43-14-5-3-6-31(40(63)64)46-42(67)47-32(41(65)66)12-13-35(54)55)7-2-1-4-15-44-39(62)30-10-8-29(9-11-30)24-45-34(53)25-48-16-18-49(26-36(56)57)20-22-51(28-38(60)61)23-21-50(19-17-48)27-37(58)59/h8-11,31-32H,1-7,12-28H2,(H,43,52)(H,44,62)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)(H,65,66)(H2,46,47,67)/t31-,32-/m0/s1

Standard InChI Key: MEQPDZSZGWWRIJ-ACHIHNKUSA-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: 952.03	Molecular Weight (Monoisotopic): 951.4549	AlogP: -1.57	#Rotatable Bonds: 29
Polar Surface Area: 365.19	Molecular Species: ZWITTERION	HBA: 14	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 25	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.25	CX Basic pKa: 8.97	CX LogP: -5.85	CX LogD: -21.25
Aromatic Rings: 1	Heavy Atoms: 67	QED Weighted: 0.04	Np Likeness Score: -0.51

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]

(14S,18S)-1,8,16-trioxo-1-(4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)phenyl)-2,9,15,17-tetraazaicosane-14,18,20-tricarboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source