(S)-2-(3-((S)-1-carboxy-5-((trans)-4-(((trans)-4-(((trans)-4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)cyclohexanecarboxamido)methyl)cyclohexanecarboxamido)methyl)cyclohexanecarboxamido)pentyl)ureido)pentanedioic acid

ID: ALA5281545

Max Phase: Preclinical

Molecular Formula: C52H86N10O17

Molecular Weight: 1123.31

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)[C@H]2CC[C@H](CNC(=O)[C@H]3CC[C@H](CNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)CC2)CC1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C52H86N10O17/c63-42(30-59-19-21-60(31-44(66)67)23-25-62(33-46(70)71)26-24-61(22-20-59)32-45(68)69)54-27-34-4-12-38(13-5-34)48(73)56-29-36-8-14-39(15-9-36)49(74)55-28-35-6-10-37(11-7-35)47(72)53-18-2-1-3-40(50(75)76)57-52(79)58-41(51(77)78)16-17-43(64)65/h34-41H,1-33H2,(H,53,72)(H,54,63)(H,55,74)(H,56,73)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,75,76)(H,77,78)(H2,57,58,79)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  DJBHKKNZBWTWCV-PVEGFDORSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281545

   ---

Molecule Features

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: 1123.31

Molecular Weight (Monoisotopic): 1122.6172

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]

Source

Source(1):

• Scientific Literature