2-[(3S,6S,9S,11R,16R,19S,22S,25S)-16-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-11-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-19-(1H-indol-3-ylmethyl)-22-methyl-6-[(1S)-1-methylpropyl]-2,5,8,18,21,24-hexaoxo-13,14-dithia-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]acetic acid

ID: ALA4741546

PubChem CID: 162647411

Max Phase: Preclinical

Molecular Formula: C96H150N32O25S2

Molecular Weight: 2216.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C96H150N32O25S2/c1-10-47(5)73(90(150)117-58(28-19-33-108-96(104)105)92(152)127-34-21-30-66(127)87(147)123-72(46(3)4)88(148)111-41-69(133)116-57(27-18-32-107-95(102)103)81(141)118-59(77(98)137)36-52-22-13-12-14-23-52)122-70(134)43-110-80(140)56(26-17-31-106-94(100)101)115-68(132)42-112-89(149)76(51(9)130)126-85(145)64-45-155-154-44-63(84(144)125-75(50(8)129)78(99)138)114-61(39-71(135)136)83(143)124-74(48(6)11-2)91(151)120-62(38-67(97)131)93(153)128-35-20-29-65(128)86(146)113-49(7)79(139)119-60(82(142)121-64)37-53-40-109-55-25-16-15-24-54(53)55/h12-16,22-25,40,46-51,56-66,72-76,109,114,129-130H,10-11,17-21,26-39,41-45H2,1-9H3,(H2,97,131)(H2,98,137)(H2,99,138)(H,110,140)(H,111,148)(H,112,149)(H,113,146)(H,115,132)(H,116,133)(H,117,150)(H,118,141)(H,119,139)(H,120,151)(H,121,142)(H,122,134)(H,123,147)(H,124,143)(H,125,144)(H,126,145)(H,135,136)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t47-,48-,49-,50+,51+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-/m0/s1

Standard InChI Key:  ZQFCKVPPBDGBEF-MQQKSQFKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741546

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2216.59

Molecular Weight (Monoisotopic): 2215.0891

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. Pflimlin E,Lear S,Lee C,Yu S,Zou H,To A,Joseph S,Nguyen-Tran V,Tremblay MS,Shen W.  (2019)  Design of a Long-Acting and Selective MEG-Fatty Acid Stapled Prolactin-Releasing Peptide Analog.,  10  (8): [PMID:31413801] [10.1021/acsmedchemlett.9b00182]

Source

Source(1):

• Scientific Literature