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

ID: ALA4070228

PubChem CID: 137639547

Max Phase: Preclinical

Molecular Formula: C103H159N19O22

Molecular Weight: 2015.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=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)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1

Standard InChI:  InChI=1S/C103H159N19O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-88(125)113-66-72-37-43-75(44-38-72)92(129)117-80(100(137)138)47-48-89(126)109-51-27-54-141-56-58-143-59-57-142-55-28-52-110-90(127)67-144-68-91(128)114-82(63-71-40-45-77(123)46-41-71)95(132)120-84(64-73-39-42-74-31-22-23-32-76(74)61-73)97(134)118-81(60-69(2)3)94(131)119-83(62-70-29-19-18-20-30-70)96(133)116-79(34-25-50-112-103(107)108)99(136)122-53-26-35-86(122)98(135)115-78(33-24-49-111-102(105)106)93(130)121-85(101(139)140)65-87(104)124/h18-20,22-23,29-32,39-42,45-46,61,69,72,75,78-86,123H,4-17,21,24-28,33-38,43-44,47-60,62-68H2,1-3H3,(H2,104,124)(H,109,126)(H,110,127)(H,113,125)(H,114,128)(H,115,135)(H,116,133)(H,117,129)(H,118,134)(H,119,131)(H,120,132)(H,121,130)(H,137,138)(H,139,140)(H4,105,106,111)(H4,107,108,112)/t72-,75-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

Standard InChI Key:  HAARGPPSVATRDO-LLDVUADRSA-N

Molfile:  

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114111  1  0
 68100  2  0
116 65  1  0
104 60  2  0
 19134  1  0
135134  1  1
134136  2  0
135137  1  0
135141  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
139142  1  6
142  1  1  0
  2143  1  0
143144  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4070228

   ---

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: 2015.52

Molecular Weight (Monoisotopic): 2014.1907

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