ID: ALA438739

Max Phase: Preclinical

Molecular Formula: C64H77N9O15

Molecular Weight: 1212.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C64H77N9O15/c1-3-4-18-47(59(80)70-52(63(85)86)32-44-35-73(53-19-12-11-17-46(44)53)64(87)88-56-42-25-40-24-41(27-42)28-43(56)26-40)67-60(81)48(33-55(76)77)68-61(82)50(30-38-15-9-6-10-16-38)72-71-49(29-37-13-7-5-8-14-37)58(79)65-34-54(75)66-36(2)57(78)69-51(62(83)84)31-39-20-22-45(74)23-21-39/h5-17,19-23,35-36,40-43,47-52,56,71-72,74H,3-4,18,24-34H2,1-2H3,(H,65,79)(H,66,75)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,76,77)(H,83,84)(H,85,86)/t36-,40?,41?,42?,43?,47+,48+,49+,50+,51+,52-,56?/m1/s1

Standard InChI Key:  VEGZKBKISJJLJC-FCVZMFCYSA-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

Properties

Molecular Weight: 1212.37

Molecular Weight (Monoisotopic): 1211.5539

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Lee YS, Agnes RS, Badghisi H, Davis P, Ma SW, Lai J, Porreca F, Hruby VJ..  (2006)  Design and synthesis of novel hydrazide-linked bifunctional peptides as delta/mu opioid receptor agonists and CCK-1/CCK-2 receptor antagonists.,  49  (5): [PMID:16509592] [10.1021/jm050851n]

Source

Source(1):

• Scientific Literature