(S)-4-amino-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S,24S,27S,30S,33S,36S)-1-amino-30-(3-amino-3-oxopropyl)-9-benzyl-24-(3-guanidinopropyl)-39-(4-hexadecylpiperazin-1-yl)-18-(4-hydroxybenzyl)-27,33-bis(hydroxymethyl)-1-imino-12-isobutyl-36-methyl-15-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38-undecaoxo-2,7,10,13,16,19,22,25,28,31,34,37-dodecaazanonatriacontanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-4-oxobutanoic acid

ID: ALA4088810

PubChem CID: 137644441

Max Phase: Preclinical

Molecular Formula: C102H159N27O21

Molecular Weight: 2099.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=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)CC1

Standard InChI:  InChI=1S/C102H159N27O21/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-47-127-49-51-128(52-50-127)60-86(136)115-64(4)87(137)125-80(61-130)95(145)118-73(42-43-83(103)133)90(140)126-81(62-131)96(146)117-71(32-24-44-111-100(105)106)88(138)114-59-85(135)116-76(56-66-37-40-70(132)41-38-66)92(142)123-78(57-67-36-39-68-30-21-22-31-69(68)54-67)94(144)121-75(53-63(2)3)91(141)122-77(55-65-28-19-18-20-29-65)93(143)120-74(34-26-46-113-102(109)110)98(148)129-48-27-35-82(129)97(147)119-72(33-25-45-112-101(107)108)89(139)124-79(99(149)150)58-84(104)134/h18-22,28-31,36-41,54,63-64,71-82,130-132H,5-17,23-27,32-35,42-53,55-62H2,1-4H3,(H2,103,133)(H2,104,134)(H,114,138)(H,115,136)(H,116,135)(H,117,146)(H,118,145)(H,119,147)(H,120,143)(H,121,144)(H,122,141)(H,123,142)(H,124,139)(H,125,137)(H,126,140)(H,149,150)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t64-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  LQCJZQHFMZDJRH-QIJAIAPFSA-N

Molfile:  

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126124  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4088810

   ---

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: 2099.56

Molecular Weight (Monoisotopic): 2098.2204

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