[18F]-((((1-(2-(1-((4R,7S,10S,13S,16S,22S,25S,26S,30S)-22-((1H-imidazol-5-yl)methyl)-10-((1H-indol-3-yl)methyl)-7-(3-amino-3-oxopropyl)-4-benzyl-30-carbamoyl-26-hydroxy-25-isobutyl-16-isopropyl-13,32-dimethyl-2,5,8,11,14,17,20,23,28-nonaoxo-3,6,9,12,15,18,21,24,29-nonaazatritriacontyl)piperidin-4-ylamino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)methyl)dimethylammonio)methyl)trifluoroborate

ID: ALA3401467

Chembl Id: CHEMBL3401467

PubChem CID: 118728505

Max Phase: Preclinical

Molecular Formula: C70H104BF3N20O13

Molecular Weight: 1501.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(NC(=O)Cn2cc(C[N+](C)(C)C[B-](F)(F)[17F])nn2)CC1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C70H104BF3N20O13/c1-40(2)25-52(57(95)30-59(97)83-53(64(76)101)26-41(3)4)87-69(106)56(29-47-32-77-39-80-47)84-60(98)33-79-70(107)63(42(5)6)89-65(102)43(7)81-67(104)55(28-45-31-78-50-18-14-13-17-49(45)50)88-66(103)51(19-20-58(75)96)86-68(105)54(27-44-15-11-10-12-16-44)85-61(99)35-92-23-21-46(22-24-92)82-62(100)36-93-34-48(90-91-93)37-94(8,9)38-71(72,73)74/h10-18,31-32,34,39-43,46,51-57,63,78,95H,19-30,33,35-38H2,1-9H3,(H2,75,96)(H2,76,101)(H,77,80)(H,79,107)(H,81,104)(H,82,100)(H,83,97)(H,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,103)(H,89,102)/t43-,51-,52-,53-,54+,55-,56-,57-,63-/m0/s1/i72-2

Standard InChI Key:  JMALEARASUKGMG-JOCMHRIHSA-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: 1501.54

Molecular Weight (Monoisotopic): 1500.8137

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. Pourghiasian M, Liu Z, Pan J, Zhang Z, Colpo N, Lin KS, Perrin DM, Bénard F..  (2015)  (18)F-AmBF3-MJ9: a novel radiofluorinated bombesin derivative for prostate cancer imaging.,  23  (7): [PMID:25757604] [10.1016/j.bmc.2015.02.009]

Source

Source(1):

• Scientific Literature