2-((2S,8S,11S,14R)-14-benzyl-11-(4-(1-(2-[18F]fluoroethyl)-1H-1,2,3-triazole-4-carboxamido)butyl)-8-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

ID: ALA2035726

PubChem CID: 70690133

Max Phase: Preclinical

Molecular Formula: C32H45FN12O8

Molecular Weight: 744.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)c2cn(CC[18F])nn2)NC1=O

Standard InChI:  InChI=1S/C32H45FN12O8/c33-11-14-45-18-24(43-44-45)28(50)36-12-5-4-9-21-30(52)41-22(15-19-7-2-1-3-8-19)31(53)42-23(16-26(47)48)27(49)38-17-25(46)39-20(29(51)40-21)10-6-13-37-32(34)35/h1-3,7-8,18,20-23H,4-6,9-17H2,(H,36,50)(H,38,49)(H,39,46)(H,40,51)(H,41,52)(H,42,53)(H,47,48)(H4,34,35,37)/t20-,21-,22+,23-/m0/s1/i33-1

Standard InChI Key:  MIDDDMZVGLVMMP-ZLZBOPLESA-N

Molfile:  

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M  ISO  1  30  18
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: 744.79

Molecular Weight (Monoisotopic): 744.3467

AlogP: -2.80

#Rotatable Bonds: 16

Polar Surface Area: 304.51

Molecular Species: ZWITTERION

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.93

CX Basic pKa: 12.19

CX LogP: -4.62

CX LogD: -4.62

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: 0.04

References

1. Li J, Shi L, Jia L, Jiang D, Zhou W, Hu W, Qi Y, Zhang L..  (2012)  Radiolabeling of RGD peptide and preliminary biological evaluation in mice bearing U87MG tumors.,  20  (12): [PMID:22583670] [10.1016/j.bmc.2012.04.037]

Source

Source(1):

• Scientific Literature