[125I]-(2S)-2-(3-((1R)-1-carboxy-2-(1-((S)-5-carboxy-5-(2-(3-iodobenzamido)acetamido)pentyl)-2,5-dioxopyrrolidin-3-ylthio)ethyl)ureido)pentanedioic acid

ID: ALA2431333

PubChem CID: 73347812

Max Phase: Preclinical

Molecular Formula: C28H34IN5O13S

Molecular Weight: 807.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc([125I])c2)C(=O)O)C1=O)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C28H34IN5O13S/c29-15-5-3-4-14(10-15)23(39)30-12-20(35)31-16(25(41)42)6-1-2-9-34-21(36)11-19(24(34)40)48-13-18(27(45)46)33-28(47)32-17(26(43)44)7-8-22(37)38/h3-5,10,16-19H,1-2,6-9,11-13H2,(H,30,39)(H,31,35)(H,37,38)(H,41,42)(H,43,44)(H,45,46)(H2,32,33,47)/t16-,17-,18-,19?/m0/s1/i29-2

Standard InChI Key:  RAKWOJFUPGRVAM-BMNCWSJISA-N

Molfile:  

     RDKit          2D

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M  ISO  1  26 125
M  END

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: 807.57

Molecular Weight (Monoisotopic): 807.0919

AlogP: -0.31

#Rotatable Bonds: 20

Polar Surface Area: 285.91

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.84

CX Basic pKa: ┄

CX LogP: -0.61

CX LogD: -13.93

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: -0.59

References

1. Harada N, Kimura H, Ono M, Saji H..  (2013)  Preparation of asymmetric urea derivatives that target prostate-specific membrane antigen for SPECT imaging.,  56  (20): [PMID:24063417] [10.1021/jm400895s]

Source

Source(1):

• Scientific Literature