NA

ID: ALA4778498

PubChem CID: 162661752

Max Phase: Preclinical

Molecular Formula: C207H318N60O54S4

Molecular Weight: 4639.45

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](CO)Cc2c[nH]c3ccccc23)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/C207H318N60O54S4/c1-19-108(12)164-196(313)246-136(60-42-76-225-207(219)220)182(299)262-163(107(10)11)195(312)265-166(110(14)21-3)197(314)252-143(81-116-46-26-23-27-47-116)187(304)266-167(114(18)274)199(316)259-152(174(291)230-89-155(276)229-90-157(278)239-146(95-269)188(305)242-134(58-40-74-223-205(215)216)179(296)253-145(201(318)319)85-120-88-228-129-53-33-30-50-125(120)129)102-323-322-100-126(210)170(287)240-132(54-34-36-70-208)177(294)250-144(84-119-87-227-128-52-32-29-49-124(119)128)172(289)231-91-156(277)234-111(15)169(286)254-147(96-270)189(306)241-133(55-35-37-71-209)180(297)255-148(97-271)190(307)244-138(67-69-161(283)284)183(300)263-165(109(13)20-2)198(315)257-150(99-273)192(309)256-149(98-272)191(308)248-140(79-105(6)7)185(302)260-153(202(320)321)103-325-324-101-151(173(290)233-92-158(279)238-131(57-39-73-222-204(213)214)176(293)243-137(66-68-160(281)282)181(298)249-142(186(303)264-164)80-115-44-24-22-25-45-115)258-184(301)139(78-104(4)5)247-178(295)135(59-41-75-224-206(217)218)245-194(311)162(106(8)9)261-159(280)93-232-171(288)141(82-117-62-64-122(275)65-63-117)251-193(310)154-61-43-77-267(154)200(317)113(17)236-168(285)112(16)235-175(292)130(56-38-72-221-203(211)212)237-121(94-268)83-118-86-226-127-51-31-28-48-123(118)127/h22-33,44-53,62-65,86-88,104-114,121,126,130-154,162-167,226-228,237,268-275H,19-21,34-43,54-61,66-85,89-103,208-210H2,1-18H3,(H,229,276)(H,230,291)(H,231,289)(H,232,288)(H,233,290)(H,234,277)(H,235,292)(H,236,285)(H,238,279)(H,239,278)(H,240,287)(H,241,306)(H,242,305)(H,243,293)(H,244,307)(H,245,311)(H,246,313)(H,247,295)(H,248,308)(H,249,298)(H,250,294)(H,251,310)(H,252,314)(H,253,296)(H,254,286)(H,255,297)(H,256,309)(H,257,315)(H,258,301)(H,259,316)(H,260,302)(H,261,280)(H,262,299)(H,263,300)(H,264,303)(H,265,312)(H,266,304)(H,281,282)(H,283,284)(H,318,319)(H,320,321)(H4,211,212,221)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t108-,109-,110-,111-,112-,113-,114+,121-,126-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,162-,163-,164-,165-,166-,167-/m0/s1

Standard InChI Key:  TVABDIHPHFGLKE-BKTFHFEMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778498

   ---

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: 4639.45

Molecular Weight (Monoisotopic): 4636.2865

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