(3S)-4-[[(1S,2S)-1-[[(3R,8R,14S,17S,20S,23S,26S)-8-[[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]-14-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-2,10,13,16,19,22,25-heptaoxo-5,6-dithia-1,9,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosan-3-yl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid

ID: ALA4743620

PubChem CID: 162645559

Max Phase: Preclinical

Molecular Formula: C100H148N28O25S2

Molecular Weight: 2206.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)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/C100H148N28O25S2/c1-10-51(5)79(94(149)116-63(27-18-36-108-100(105)106)96(151)126-37-20-30-72(126)91(146)123-78(50(3)4)92(147)111-45-73(132)114-62(26-17-35-107-99(103)104)85(140)117-64(82(102)137)40-56-22-13-12-14-23-56)122-75(134)47-110-84(139)68-48-154-155-49-69(121-95(150)80(52(6)11-2)124-88(143)67(43-76(135)136)120-90(145)71-29-21-39-128(71)98(153)77(101)54(8)129)97(152)127-38-19-28-70(127)89(144)113-53(7)83(138)118-66(42-58-44-109-61-25-16-15-24-60(58)61)86(141)119-65(41-57-31-33-59(131)34-32-57)87(142)125-81(55(9)130)93(148)112-46-74(133)115-68/h12-16,22-25,31-34,44,50-55,62-72,77-81,109,129-131H,10-11,17-21,26-30,35-43,45-49,101H2,1-9H3,(H2,102,137)(H,110,139)(H,111,147)(H,112,148)(H,113,144)(H,114,132)(H,115,133)(H,116,149)(H,117,140)(H,118,138)(H,119,141)(H,120,145)(H,121,150)(H,122,134)(H,123,146)(H,124,143)(H,125,142)(H,135,136)(H4,103,104,107)(H4,105,106,108)/t51-,52-,53-,54+,55+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  QLAQYGVZDZQYHB-MSWSZPDXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743620

   ---

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: 2206.59

Molecular Weight (Monoisotopic): 2205.0612

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