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

ID: ALA4103826

PubChem CID: 137657622

Max Phase: Preclinical

Molecular Formula: C99H154N26O20

Molecular Weight: 2028.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCN1CCN(CC(=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/C99H154N26O20/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-46-123-48-50-124(51-49-123)59-84(132)113-78(60-126)92(140)115-71(41-42-81(100)129)87(135)122-79(61-127)93(141)114-69(31-23-43-108-97(102)103)85(133)111-58-83(131)112-74(55-64-36-39-68(128)40-37-64)89(137)120-76(56-65-35-38-66-29-20-21-30-67(66)53-65)91(139)118-73(52-62(2)3)88(136)119-75(54-63-27-18-17-19-28-63)90(138)117-72(33-25-45-110-99(106)107)95(143)125-47-26-34-80(125)94(142)116-70(32-24-44-109-98(104)105)86(134)121-77(96(144)145)57-82(101)130/h17-21,27-30,35-40,53,62,69-80,126-128H,4-16,22-26,31-34,41-52,54-61H2,1-3H3,(H2,100,129)(H2,101,130)(H,111,133)(H,112,131)(H,113,132)(H,114,141)(H,115,140)(H,116,142)(H,117,138)(H,118,139)(H,119,136)(H,120,137)(H,121,134)(H,122,135)(H,144,145)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1

Standard InChI Key:  KSLDSZRNSNAHCP-OSLWOPQNSA-N

Molfile:  

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115117  2  0
116118  1  1
116119  1  0
118120  1  0
121122  1  0
121123  2  0
122124  1  0
124125  1  0
124129  1  0
125126  1  0
126127  1  0
127128  1  0
128129  1  0
127130  1  0
130131  1  0
131132  1  0
132133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
142143  1  0
143144  1  0
144145  1  0
121119  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4103826

   ---

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: 2028.48

Molecular Weight (Monoisotopic): 2027.1833

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