(S)-4-amino-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-1-amino-9-benzyl-18-(4-hydroxybenzyl)-1-imino-12-isobutyl-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-21-(piperazin-1-yl)-2,7,10,13,16,19-hexaazahenicosanecarbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-4-oxobutanoic acid

ID: ALA4074121

PubChem CID: 137640690

Max Phase: Preclinical

Molecular Formula: C64H89N17O12

Molecular Weight: 1288.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C64H89N17O12/c1-38(2)31-47(76-59(89)50(35-41-18-21-42-13-6-7-14-43(42)32-41)78-57(87)48(34-40-19-22-44(82)23-20-40)73-54(84)37-80-29-26-70-27-30-80)56(86)77-49(33-39-11-4-3-5-12-39)58(88)75-46(16-9-25-72-64(68)69)61(91)81-28-10-17-52(81)60(90)74-45(15-8-24-71-63(66)67)55(85)79-51(62(92)93)36-53(65)83/h3-7,11-14,18-23,32,38,45-52,70,82H,8-10,15-17,24-31,33-37H2,1-2H3,(H2,65,83)(H,73,84)(H,74,90)(H,75,88)(H,76,89)(H,77,86)(H,78,87)(H,79,85)(H,92,93)(H4,66,67,71)(H4,68,69,72)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  FGYQREJLQGOMTG-XKIFMCPMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4074121

   ---

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: 1288.52

Molecular Weight (Monoisotopic): 1287.6877

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