3,3'-((4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,37S,40S,43R,48R,51S,54S,57S,60S,63S,66S,69S,72S,75S,81R)-37-((1H-indol-3-yl)methyl)-43-amino-48-((6S,9S)-1-amino-6-((S)-1-carboxy-2-(1H-indol-3-yl)ethylcarbamoyl)-9-(hydroxymethyl)-1-imino-8,11,14-trioxo-2,7,10,13-tetraazapentadecan-15-ylcarbamoyl)-25,40-bis(4-aminobutyl)-54,69-dibenzyl-16,57,66-tri-sec-butyl-4-carboxy-81-((3S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-carboxy-2-(1H-indol-3-yl)ethylamino)-5-guanidinopentanamido)propanamido)propanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-15-isobutyl-9-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecanamido)-63,75-bis(3-guanidinopropyl)-51-((R)-1-hydroxyethyl)-10,13,22,28-tetrakis(hydroxymethyl)-7-isobutyl-60-isopropyl-31-methyl-6,9,12,15,18,21,24,27,30,33,36,39,42,50,53,56,59,62,65,68,71,74,77,80-tetracosaoxo-1,2,45,46-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,67,70,73,76,79-tetracosaazacyclodooctacontane-19,72-diyl)dipropanoic acid

ID: ALA4761849

PubChem CID: 162659068

Max Phase: Preclinical

Molecular Formula: C207H316N60O55S4

Molecular Weight: 4653.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C207H316N60O55S4/c1-19-107(12)163-195(312)246-134(60-42-76-225-207(219)220)181(298)262-162(106(10)11)194(311)265-165(109(14)21-3)196(313)252-141(81-115-46-26-23-27-47-115)186(303)266-166(113(18)273)198(315)259-151(173(290)230-89-154(275)229-90-156(277)239-145(94-268)187(304)242-132(58-40-74-223-205(215)216)178(295)253-144(201(319)320)85-119-88-228-127-53-33-30-50-123(119)127)101-324-323-99-124(210)169(286)240-130(54-34-36-70-208)176(293)250-142(83-117-86-226-125-51-31-28-48-121(117)125)171(288)231-91-155(276)234-110(15)168(285)254-146(95-269)188(305)241-131(55-35-37-71-209)179(296)255-147(96-270)189(306)244-136(67-69-160(282)283)182(299)263-164(108(13)20-2)197(314)257-149(98-272)191(308)256-148(97-271)190(307)248-138(79-104(6)7)184(301)260-152(202(321)322)102-326-325-100-150(172(289)233-92-157(278)238-129(57-39-73-222-204(213)214)175(292)243-135(66-68-159(280)281)180(297)249-140(185(302)264-163)80-114-44-24-22-25-45-114)258-183(300)137(78-103(4)5)247-177(294)133(59-41-75-224-206(217)218)245-193(310)161(105(8)9)261-158(279)93-232-170(287)139(82-116-62-64-120(274)65-63-116)251-192(309)153-61-43-77-267(153)199(316)112(17)236-167(284)111(16)235-174(291)128(56-38-72-221-203(211)212)237-143(200(317)318)84-118-87-227-126-52-32-29-49-122(118)126/h22-33,44-53,62-65,86-88,103-113,124,128-153,161-166,226-228,237,268-274H,19-21,34-43,54-61,66-85,89-102,208-210H2,1-18H3,(H,229,275)(H,230,290)(H,231,288)(H,232,287)(H,233,289)(H,234,276)(H,235,291)(H,236,284)(H,238,278)(H,239,277)(H,240,286)(H,241,305)(H,242,304)(H,243,292)(H,244,306)(H,245,310)(H,246,312)(H,247,294)(H,248,307)(H,249,297)(H,250,293)(H,251,309)(H,252,313)(H,253,295)(H,254,285)(H,255,296)(H,256,308)(H,257,314)(H,258,300)(H,259,315)(H,260,301)(H,261,279)(H,262,298)(H,263,299)(H,264,302)(H,265,311)(H,266,303)(H,280,281)(H,282,283)(H,317,318)(H,319,320)(H,321,322)(H4,211,212,221)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t107-,108-,109-,110-,111-,112-,113+,124-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,161-,162-,163-,164-,165-,166-/m0/s1

Standard InChI Key:  BQUNCTGYPMNBCO-XENDSNIWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761849

   ---

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: 4653.44

Molecular Weight (Monoisotopic): 4650.2657

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. Praveen P,Tailhades J,Rosengren KJ,Liu M,Wade JD,Bathgate RAD,Hossain MA.  (2020)  Effects of C-Terminal B-Chain Modifications in a Relaxin 3 Agonist Analogue.,  11  (11): [PMID:33214850] [10.1021/acsmedchemlett.0c00456]

Source

Source(1):

• Scientific Literature