(6S,9S,12R,15R,18S,24S,27S,33S,39R,42R)-27-((1H-imidazol-5-yl)methyl)-1-((S)-1-((3S,6S,9S,12R,15S)-1-((S)-1-((S)-2-((S)-2-((R)-2-amino-3-mercaptopropanamido)propanamido)-3-carboxypropanoyl)pyrrolidin-2-yl)-15-(3-guanidinopropyl)-6-(4-hydroxybenzyl)-9-((S)-1-hydroxyethyl)-3-isopropyl-12-(mercaptomethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidin-2-yl)-6-(3-amino-3-oxopropyl)-18-(3-guanidinopropyl)-33-(4-hydroxybenzyl)-9-((R)-1-hydroxyethyl)-24-isobutyl-12,15,39,42-tetrakis(mercaptomethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaazatritetracontan-43-oic acid

ID: ALA4214593

PubChem CID: 145974128

Max Phase: Preclinical

Molecular Formula: C103H159N33O32S6

Molecular Weight: 2564.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(C)C)[C@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O

Standard InChI:  InChI=1S/C103H159N33O32S6/c1-47(2)30-61(88(154)125-64(33-54-35-110-46-117-54)86(152)115-37-76(144)121-62(31-52-16-20-55(139)21-17-52)85(151)114-38-77(145)122-66(41-170)90(156)131-70(45-174)101(167)168)120-75(143)36-113-84(150)58(12-8-26-111-102(106)107)123-91(157)67(42-171)128-93(159)69(44-173)130-97(163)80(50(6)137)133-87(153)59(24-25-73(105)141)119-74(142)39-116-94(160)71-14-10-28-135(71)99(165)60(13-9-27-112-103(108)109)124-92(158)68(43-172)129-98(164)81(51(7)138)134-89(155)63(32-53-18-22-56(140)23-19-53)126-96(162)79(48(3)4)132-95(161)72-15-11-29-136(72)100(166)65(34-78(146)147)127-82(148)49(5)118-83(149)57(104)40-169/h16-23,35,46-51,57-72,79-81,137-140,169-174H,8-15,24-34,36-45,104H2,1-7H3,(H2,105,141)(H,110,117)(H,113,150)(H,114,151)(H,115,152)(H,116,160)(H,118,149)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,157)(H,124,158)(H,125,154)(H,126,162)(H,127,148)(H,128,159)(H,129,164)(H,130,163)(H,131,156)(H,132,161)(H,133,153)(H,134,155)(H,146,147)(H,167,168)(H4,106,107,111)(H4,108,109,112)/t49-,50+,51-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,79-,80-,81-/m0/s1

Standard InChI Key:  UYSJCBJKGLILKQ-ZBFCCRISSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4214593

   ---

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: 2564.01

Molecular Weight (Monoisotopic): 2562.0153

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. Dastpeyman M, Bansal PS, Wilson D, Sotillo J, Brindley PJ, Loukas A, Smout MJ, Daly NL..  (2018)  Structural Variants of a Liver Fluke Derived Granulin Peptide Potently Stimulate Wound Healing.,  61  (19): [PMID:30183294] [10.1021/acs.jmedchem.8b00898]

Source

Source(1):

• Scientific Literature