(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-2,29-bis(3-amino-3-oxopropyl)-35-(2-((S)-1-((3S,6S,9S,12S,15S,18S,21S,30S)-3,12-bis(3-amino-3-oxopropyl)-1-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-amino-4-carboxybutanamido)-3-methylbutanamido)-4-carboxybutanamido)-3-carboxypropanoyl)pyrrolidin-2-yl)-9,18-bis(2-carboxyethyl)-30-(hydroxymethyl)-15,21-diisobutyl-6-isopropyl-1,4,7,10,13,16,19,22,25,28-decaoxo-2,5,8,11,14,17,20,23,26,29-decaazahentriacontane)pyrrolidine-2-carboxamido)acetamido)-14-(2-carboxyethyl)-5-(3-guanidinopropyl)-26-((R)-1-hydroxyethyl)-17,23,32-triisobutyl-11-isopropyl-8,20-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazaheptatriacontane-1,37-dioic acid

ID: ALA4638869

PubChem CID: 156013080

Max Phase: Preclinical

Molecular Formula: C133H218N36O50

Molecular Weight: 3121.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C133H218N36O50/c1-58(2)47-79(159-114(200)74(31-40-97(181)182)152-121(207)82(50-61(7)8)160-113(199)71(27-35-89(135)172)150-112(198)75(32-41-98(183)184)155-128(214)105(65(15)16)166-116(202)73(29-37-91(137)174)154-125(211)88-25-22-46-169(88)130(216)85(53-102(191)192)163-115(201)76(33-42-99(185)186)156-127(213)104(64(13)14)164-109(195)69(134)26-39-96(179)180)110(196)143-54-93(176)142-55-94(177)148-86(57-170)131(217)168-45-21-24-87(168)124(210)144-56-95(178)147-84(52-101(189)190)123(209)161-83(51-62(9)10)122(208)151-72(28-36-90(136)173)118(204)167-106(68(19)171)129(215)162-80(48-59(3)4)119(205)145-66(17)108(194)158-81(49-60(5)6)120(206)153-77(34-43-100(187)188)117(203)165-103(63(11)12)126(212)146-67(18)107(193)149-70(23-20-44-141-133(139)140)111(197)157-78(132(218)219)30-38-92(138)175/h58-88,103-106,170-171H,20-57,134H2,1-19H3,(H2,135,172)(H2,136,173)(H2,137,174)(H2,138,175)(H,142,176)(H,143,196)(H,144,210)(H,145,205)(H,146,212)(H,147,178)(H,148,177)(H,149,193)(H,150,198)(H,151,208)(H,152,207)(H,153,206)(H,154,211)(H,155,214)(H,156,213)(H,157,197)(H,158,194)(H,159,200)(H,160,199)(H,161,209)(H,162,215)(H,163,201)(H,164,195)(H,165,203)(H,166,202)(H,167,204)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,218,219)(H4,139,140,141)/t66-,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  ZUMOHMRODQWKLL-KZFMHCLTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4638869

   ---

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: 3121.41

Molecular Weight (Monoisotopic): 3119.5623

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. Lindfors L, Sundström L, Fröderberg Roth L, Meuller J, Andersson S, Kihlberg J..  (2020)  Is GPR146 really the receptor for proinsulin C-peptide?,  30  (13): [PMID:32354568] [10.1016/j.bmcl.2020.127208]

Source

Source(1):

• Scientific Literature