NA

ID: ALA4799017

PubChem CID: 162675340

Max Phase: Preclinical

Molecular Formula: C207H317N61O54S4

Molecular Weight: 4652.45

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](Cc2c[nH]c3ccccc23)C(N)=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/C207H317N61O54S4/c1-19-107(12)163-196(314)247-134(60-42-76-226-207(220)221)182(300)263-162(106(10)11)195(313)266-165(109(14)21-3)197(315)253-142(81-115-46-26-23-27-47-115)187(305)267-166(113(18)274)199(317)260-151(174(292)231-89-154(276)230-90-156(278)240-145(94-269)188(306)243-132(58-40-74-224-205(216)217)179(297)254-144(201(319)320)85-119-88-229-127-53-33-30-50-123(119)127)101-324-323-99-124(210)170(288)241-130(54-34-36-70-208)177(295)251-143(84-118-87-228-126-52-32-29-49-122(118)126)172(290)232-91-155(277)235-110(15)169(287)255-146(95-270)189(307)242-131(55-35-37-71-209)180(298)256-147(96-271)190(308)245-136(67-69-160(283)284)183(301)264-164(108(13)20-2)198(316)258-149(98-273)192(310)257-148(97-272)191(309)249-139(79-104(6)7)185(303)261-152(202(321)322)102-326-325-100-150(173(291)234-92-157(279)239-129(57-39-73-223-204(214)215)176(294)244-135(66-68-159(281)282)181(299)250-141(186(304)265-163)80-114-44-24-22-25-45-114)259-184(302)138(78-103(4)5)248-178(296)133(59-41-75-225-206(218)219)246-194(312)161(105(8)9)262-158(280)93-233-171(289)140(82-116-62-64-120(275)65-63-116)252-193(311)153-61-43-77-268(153)200(318)112(17)237-168(286)111(16)236-175(293)128(56-38-72-222-203(212)213)238-137(167(211)285)83-117-86-227-125-51-31-28-48-121(117)125/h22-33,44-53,62-65,86-88,103-113,124,128-153,161-166,227-229,238,269-275H,19-21,34-43,54-61,66-85,89-102,208-210H2,1-18H3,(H2,211,285)(H,230,276)(H,231,292)(H,232,290)(H,233,289)(H,234,291)(H,235,277)(H,236,293)(H,237,286)(H,239,279)(H,240,278)(H,241,288)(H,242,307)(H,243,306)(H,244,294)(H,245,308)(H,246,312)(H,247,314)(H,248,296)(H,249,309)(H,250,299)(H,251,295)(H,252,311)(H,253,315)(H,254,297)(H,255,287)(H,256,298)(H,257,310)(H,258,316)(H,259,302)(H,260,317)(H,261,303)(H,262,280)(H,263,300)(H,264,301)(H,265,304)(H,266,313)(H,267,305)(H,281,282)(H,283,284)(H,319,320)(H,321,322)(H4,212,213,222)(H4,214,215,223)(H4,216,217,224)(H4,218,219,225)(H4,220,221,226)/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:  QDBOZMKCUJPJAU-XENDSNIWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4799017

   ---

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: 4652.45

Molecular Weight (Monoisotopic): 4649.2817

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