Bombesin analogues

ID: ALA3142374

PubChem CID: 10772600

Max Phase: Preclinical

Molecular Formula: C59H78N14O10

Molecular Weight: 1143.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)N1CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O)C(N)=O

Standard InChI:  InChI=1S/C59H78N14O10/c1-33(2)24-45(51(62)75)69-56(80)46(25-34(3)4)70-57(81)48(29-39-31-63-32-65-39)72-58(82)49(27-37-16-10-7-11-17-37)73-23-22-44(59(73)83)68-52(76)35(5)66-55(79)47(28-38-30-64-42-19-13-12-18-40(38)42)71-54(78)43(20-21-50(61)74)67-53(77)41(60)26-36-14-8-6-9-15-36/h6-19,30-35,41,43-49,64H,20-29,60H2,1-5H3,(H2,61,74)(H2,62,75)(H,63,65)(H,66,79)(H,67,77)(H,68,76)(H,69,80)(H,70,81)(H,71,78)(H,72,82)/t35-,41+,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key:  YQSPEMDOMPEKDB-QWCRRPQFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3142374

   (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-y

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: 1143.36

Molecular Weight (Monoisotopic): 1142.6025

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. Cristau M, Devin C, Oiry C, Chaloin O, Amblard M, Bernad N, Heitz A, Fehrentz JA, Martinez J..  (2000)  Synthesis and biological evaluation of bombesin constrained analogues.,  43  (12): [PMID:10882361] [10.1021/jm990942i]

Source

Source(1):

• Scientific Literature