(S)-N1-((2S,5S,8S,14S,17S,18S,22S)-14-((1H-imidazol-5-yl)methyl)-22-carbamoyl-18-hydroxy-1-(1H-indol-3-yl)-17-isobutyl-8-isopropyl-5,24-dimethyl-3,6,9,12,15,20-hexaoxo-4,7,10,13,16,21-hexaazapentacosan-2-yl)-2-((R)-2-amino-3-phenylpropanamido)pentanediamide

ID: ALA3401468

PubChem CID: 10418715

Max Phase: Preclinical

Molecular Formula: C55H80N14O11

Molecular Weight: 1113.33

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](N)Cc1ccccc1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C55H80N14O11/c1-29(2)19-40(44(70)24-46(72)64-41(49(58)74)20-30(3)4)67-54(79)43(23-35-26-59-28-62-35)65-47(73)27-61-55(80)48(31(5)6)69-50(75)32(7)63-53(78)42(22-34-25-60-38-16-12-11-15-36(34)38)68-52(77)39(17-18-45(57)71)66-51(76)37(56)21-33-13-9-8-10-14-33/h8-16,25-26,28-32,37,39-44,48,60,70H,17-24,27,56H2,1-7H3,(H2,57,71)(H2,58,74)(H,59,62)(H,61,80)(H,63,78)(H,64,72)(H,65,73)(H,66,76)(H,67,79)(H,68,77)(H,69,75)/t32-,37+,39-,40-,41-,42-,43-,44-,48-/m0/s1

Standard InChI Key:  KOHYJMBRYCXNMR-ICRHTFBISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3401468

   D-Phe-Gln-Trp-Ala-Val-Gly-His-Sta-Leu-NH2

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: 1113.33

Molecular Weight (Monoisotopic): 1112.6131

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