(6S,12S,18S,43S)-1-amino-6-((S)-2-((S)-1-((S)-3-amino-1-carboxy-3-oxopropylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-benzyl-9-butyl-43-((trans)-4-(hexanamidomethyl)cyclohexanecarboxamido)-18-(4-hydroxybenzyl)-1-imino-12-isobutyl-15-methyl-8,11,14,17,20,24,40-heptaoxo-22,29,32,35-tetraoxa-2,7,10,13,16,19,25,39-octaazatetratetracontan-44-oic acid

ID: ALA4087316

PubChem CID: 137642468

Max Phase: Preclinical

Molecular Formula: C86H139N19O22

Molecular Weight: 1791.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1

Standard InChI:  InChI=1S/C86H139N19O22/c1-7-9-12-26-70(108)96-52-58-27-31-59(32-28-58)74(112)101-64(81(119)120)35-36-71(109)92-39-18-42-124-44-46-126-47-45-125-43-19-40-93-72(110)53-127-54-73(111)97-66(49-56-29-33-60(106)34-30-56)78(116)104-86(5,51-57-20-13-11-14-21-57)83(123)103-65(48-55(3)4)77(115)98-61(22-10-8-2)75(113)100-63(24-16-37-94-84(88)89)80(118)105-41-17-25-68(105)79(117)99-62(23-15-38-95-85(90)91-6)76(114)102-67(82(121)122)50-69(87)107/h11,13-14,20-21,29-30,33-34,55,58-59,61-68,106H,7-10,12,15-19,22-28,31-32,35-54H2,1-6H3,(H2,87,107)(H,92,109)(H,93,110)(H,96,108)(H,97,111)(H,98,115)(H,99,117)(H,100,113)(H,101,112)(H,102,114)(H,103,123)(H,104,116)(H,119,120)(H,121,122)(H4,88,89,94)(H3,90,91,95)/t58-,59-,61?,62-,63-,64-,65-,66-,67-,68-,86?/m0/s1

Standard InChI Key:  XYVIJWZHBHCQRT-IMEXSZLISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4087316

   ---

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: 1791.17

Molecular Weight (Monoisotopic): 1790.0342

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. Nishizawa N, Kanematsu-Yamaki Y, Funata M, Nagai H, Shimizu A, Fujita H, Sakamoto J, Takekawa S, Asami T..  (2017)  A potent neuromedin U receptor 2-selective alkylated peptide.,  27  (20): [PMID:28935264] [10.1016/j.bmcl.2017.09.019]

Source

Source(1):

• Scientific Literature