(2S,5S,8S,11S,14S,20R,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,56R,59S,62S,65S,68S,71S,74S,77S,80S,83S,86S)-5,80-bis((1H-indol-3-yl)methyl)-86-amino-32-(3-amino-3-oxopropyl)-62-(4-aminobutyl)-23,29,65-tri-sec-butyl-47,71,74-tris(2-carboxyethyl)-38,50-bis(3-guanidinopropyl)-8-((R)-1-hydroxyethyl)-2,11,83-tris(hydroxymethyl)-44,59-diisobutyl-41,68-diisopropyl-20,56-bis(mercaptomethyl)-26,35-dimethyl-14,77-bis(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85-octacosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84-octacosaazaoctaoctacontane-1,88-dioic acid

ID: ALA4588888

Chembl Id: CHEMBL4588888

PubChem CID: 155567537

Max Phase: Preclinical

Molecular Formula: C143H231N39O43S4

Molecular Weight: 3312.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C143H231N39O43S4/c1-20-71(12)111(137(220)158-75(16)116(199)179-112(72(13)21-2)139(222)176-101(66-227)119(202)156-61-104(189)160-91(46-51-228-18)125(208)173-98(63-184)134(217)182-114(76(17)186)140(223)171-96(131(214)174-99(64-185)141(224)225)56-78-59-154-83-34-26-24-32-80(78)83)180-128(211)87(38-42-102(146)187)161-115(198)74(15)157-120(203)86(37-30-50-152-143(149)150)166-135(218)109(69(8)9)178-132(215)94(54-68(6)7)169-124(207)89(40-44-106(192)193)162-121(204)84(36-29-49-151-142(147)148)159-103(188)60-155-118(201)100(65-226)175-129(212)93(53-67(4)5)168-122(205)85(35-27-28-48-144)167-138(221)113(73(14)22-3)181-136(219)110(70(10)11)177-127(210)90(41-45-107(194)195)164-123(206)88(39-43-105(190)191)163-126(209)92(47-52-229-19)165-130(213)95(55-77-58-153-82-33-25-23-31-79(77)82)170-133(216)97(62-183)172-117(200)81(145)57-108(196)197/h23-26,31-34,58-59,67-76,81,84-101,109-114,153-154,183-186,226-227H,20-22,27-30,35-57,60-66,144-145H2,1-19H3,(H2,146,187)(H,155,201)(H,156,202)(H,157,203)(H,158,220)(H,159,188)(H,160,189)(H,161,198)(H,162,204)(H,163,209)(H,164,206)(H,165,213)(H,166,218)(H,167,221)(H,168,205)(H,169,207)(H,170,216)(H,171,223)(H,172,200)(H,173,208)(H,174,214)(H,175,212)(H,176,222)(H,177,210)(H,178,215)(H,179,199)(H,180,211)(H,181,219)(H,182,217)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,224,225)(H4,147,148,151)(H4,149,150,152)/t71-,72-,73-,74-,75-,76+,81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  NILPPXLDNOVFGV-RCWSTHQZSA-N

Alternative Forms

1. Parent:

   

   ALA4588888

   ---

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: 3312.92

Molecular Weight (Monoisotopic): 3310.5971

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. Hojo K, Hossain MA, Tailhades J, Shabanpoor F, Wong LL, Ong-Pålsson EE, Kastman HE, Ma S, Gundlach AL, Rosengren KJ, Wade JD, Bathgate RA..  (2016)  Development of a Single-Chain Peptide Agonist of the Relaxin-3 Receptor Using Hydrocarbon Stapling.,  59  (16): [PMID:27464307] [10.1021/acs.jmedchem.6b00265]

Source

Source(1):

• Scientific Literature