[123I]-(S)-2-(3-((S)-1-carboxy-5-(2-(4-iodo-1H-1,2,3-triazol-1-yl)acetamido)pentyl)ureido)pentanedioic acid

ID: ALA2062929

Chembl Id: CHEMBL2062929

PubChem CID: 57384049

Max Phase: Preclinical

Molecular Formula: C16H23IN6O8

Molecular Weight: 554.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1cc([123I])nn1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C16H23IN6O8/c17-11-7-23(22-21-11)8-12(24)18-6-2-1-3-9(14(27)28)19-16(31)20-10(15(29)30)4-5-13(25)26/h7,9-10H,1-6,8H2,(H,18,24)(H,25,26)(H,27,28)(H,29,30)(H2,19,20,31)/t9-,10-/m0/s1/i17-4

Standard InChI Key:  PKJJZSIIPXTZFD-XGNCGABJSA-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: 554.30

Molecular Weight (Monoisotopic): 554.0622

AlogP: -0.76

#Rotatable Bonds: 14

Polar Surface Area: 212.84

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.09

CX Basic pKa: ┄

CX LogP: -0.81

CX LogD: -10.64

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.12

Np Likeness Score: -0.84

References

1. Darwish A, Blacker M, Janzen N, Rathmann SM, Czorny S, Hillier SM, Joyal JL, Babich JW, Valliant JF..  (2012)  Triazole Appending Agent (TAAG): A New Synthon for Preparing Iodine-Based Molecular Imaging and Radiotherapy Agents.,  3  (4): [PMID:24900470] [10.1021/ml300003v]

Source

Source(1):

• Scientific Literature