(4S,7S,13S,16S,19S,28S,31S,40S,43S,46S,49S,52S,55S)-55-((S)-2-(2-((S)-2-((S)-1-((S)-5-amino-2-((S)-2-((S)-2-(2-aminoacetamido)propanamido)-3-carboxypropanamido)-5-oxopentanoyl)pyrrolidine-2-carboxamido)-3-methylbutanamido)acetamido)-3-hydroxypropanamido)-43,49,52-tris(3-amino-3-oxopropyl)-4-((S)-1-((S)-2-((S)-1-((S)-4-carboxy-1-((S)-1-carboxyethylamino)-1-oxobutan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylcarbamoyl)-28-(2-carboxyethyl)-7,13,16,19,31-pentaisobutyl-46-isopropyl-40-methyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-heptadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecaazaoctapentacontane-1,58-dioic acid

ID: ALA4645818

PubChem CID: 156019503

Max Phase: Preclinical

Molecular Formula: C129H211N35O48

Molecular Weight: 3020.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C129H211N35O48/c1-58(2)42-77(109(191)139-54-97(176)146-79(44-60(5)6)117(199)151-75(31-39-102(184)185)114(196)159-83(47-63(11)12)128(210)164-41-20-22-86(164)123(205)160-85(57-166)122(204)152-73(29-37-100(180)181)111(193)143-68(19)129(211)212)157-119(201)81(46-62(9)10)158-118(200)80(45-61(7)8)145-96(175)53-136-94(173)51-138-108(190)69(28-36-99(178)179)148-116(198)78(43-59(3)4)144-95(174)52-135-93(172)50-137-106(188)66(17)142-110(192)70(24-32-88(131)167)154-126(208)105(65(15)16)161-115(197)72(26-34-90(133)169)150-112(194)71(25-33-89(132)168)149-113(195)74(30-38-101(182)183)153-121(203)84(56-165)147-98(177)55-140-125(207)104(64(13)14)162-124(206)87-23-21-40-163(87)127(209)76(27-35-91(134)170)155-120(202)82(48-103(186)187)156-107(189)67(18)141-92(171)49-130/h58-87,104-105,165-166H,20-57,130H2,1-19H3,(H2,131,167)(H2,132,168)(H2,133,169)(H2,134,170)(H,135,172)(H,136,173)(H,137,188)(H,138,190)(H,139,191)(H,140,207)(H,141,171)(H,142,192)(H,143,193)(H,144,174)(H,145,175)(H,146,176)(H,147,177)(H,148,198)(H,149,195)(H,150,194)(H,151,199)(H,152,204)(H,153,203)(H,154,208)(H,155,202)(H,156,189)(H,157,201)(H,158,200)(H,159,196)(H,160,205)(H,161,197)(H,162,206)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,211,212)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,104-,105-/m0/s1

Standard InChI Key:  XIJQJNNGNZHVOD-QENPJCQMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645818

   ---

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: 3020.30

Molecular Weight (Monoisotopic): 3018.5146

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