[125I]-(S)-2-(3-((S)-1-carboxy-5-(2-(5-((2,4-dinitrophenylamino)methyl)-4-iodo-1H-1,2,3-triazol-1-yl)acetamido)pentyl)ureido)pentanedioic acid

ID: ALA3787569

Chembl Id: CHEMBL3787569

PubChem CID: 127033329

Max Phase: Preclinical

Molecular Formula: C23H28IN9O12

Molecular Weight: 749.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc([125I])c1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C23H28IN9O12/c24-20-17(10-26-13-5-4-12(32(42)43)9-16(13)33(44)45)31(30-29-20)11-18(34)25-8-2-1-3-14(21(37)38)27-23(41)28-15(22(39)40)6-7-19(35)36/h4-5,9,14-15,26H,1-3,6-8,10-11H2,(H,25,34)(H,35,36)(H,37,38)(H,39,40)(H2,27,28,41)/t14-,15-/m0/s1/i24-2

Standard InChI Key:  BIDHXLBLEOPZCX-NWBBIOGMSA-N

Molecule Features

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: 749.43

Molecular Weight (Monoisotopic): 749.0902

AlogP: 0.67

#Rotatable Bonds: 19

Polar Surface Area: 311.15

Molecular Species: ACID

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.09

CX Basic pKa:

CX LogP: 0.84

CX LogD: -9.00

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.04

Np Likeness Score: -1.19

References

1. Genady AR, Janzen N, Banevicius L, El-Gamal M, El-Zaria ME, Valliant JF..  (2016)  Preparation and Evaluation of Radiolabeled Antibody Recruiting Small Molecules That Target Prostate-Specific Membrane Antigen for Combined Radiotherapy and Immunotherapy.,  59  (6): [PMID:26894427] [10.1021/acs.jmedchem.5b01881]

Source

Source(1):

• Scientific Literature