US9040663, 14

ID: ALA3663330

PubChem CID: 88287620

Max Phase: Preclinical

Molecular Formula: C49H70F3N17O9

Molecular Weight: 1098.20

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C49H70F3N17O9/c1-26(70)63-33(13-6-20-60-47(55)56)41(73)66-35-15-16-39(71)59-19-5-12-32(40(54)72)64-46(78)38(24-28-25-62-31-11-3-2-10-30(28)31)69-42(74)34(14-7-21-61-48(57)58)65-45(77)37(68-44(76)36(17-18-53)67-43(35)75)23-27-8-4-9-29(22-27)49(50,51)52/h2-4,8-11,22,25,32-38,62H,5-7,12-21,23-24,53H2,1H3,(H2,54,72)(H,59,71)(H,63,70)(H,64,78)(H,65,77)(H,66,73)(H,67,75)(H,68,76)(H,69,74)(H4,55,56,60)(H4,57,58,61)/t32-,33-,34-,35-,36-,37+,38-/m0/s1

Standard InChI Key:  UNUGBHUNONVSEZ-IQSCWYJSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3663330

   (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacycl

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1098.20

Molecular Weight (Monoisotopic): 1097.5495

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.  (2015)  Melanocortin receptor-specific peptides, 

Source

Source(1):

• BindingDB Database