(2S)-2-[[(1S)-1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid

ID: ALA5279851

Max Phase: Preclinical

Molecular Formula: C36H54N8O15

Molecular Weight: 838.87

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=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/C36H54N8O15/c45-28(20-41-11-13-42(21-30(48)49)15-17-44(23-32(52)53)18-16-43(14-12-41)22-31(50)51)38-19-24-4-6-25(7-5-24)33(54)37-10-2-1-3-26(34(55)56)39-36(59)40-27(35(57)58)8-9-29(46)47/h4-7,26-27H,1-3,8-23H2,(H,37,54)(H,38,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,39,40,59)/t26-,27-/m0/s1

Standard InChI Key: QGSSCKQGHNZORO-SVBPBHIXSA-N

Molfile:

 
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M  END

Associated Targets(Human)

LNCaP (8286 Activities)

Explore this target

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

FOLH1 Tclin Glutamate carboxypeptidase II (711 Activities)

Discover Target: FOLH1

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:	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: 838.87	Molecular Weight (Monoisotopic): 838.3709	AlogP: -2.25	#Rotatable Bonds: 23
Polar Surface Area: 336.09	Molecular Species: ZWITTERION	HBA: 13	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.25	CX Basic pKa: 8.97	CX LogP: -6.19	CX LogD: -21.58
Aromatic Rings: 1	Heavy Atoms: 59	QED Weighted: 0.05	Np Likeness Score: -0.56

References

1. Chia CSB.. (2023) Novel PSMA-Targeting Radionuclide Peptidomimetics for Treating Prostate Cancer., 14 (1.0): [PMID:36655127] [10.1021/acsmedchemlett.2c00510]
2. 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]

(2S)-2-[[(1S)-1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source