Ac-ERDQKLSELDDRADALQAGKSQXESSAAKLKRKYWWKNLK-NH2

ID: ALA2372408

Chembl Id: CHEMBL2372408

PubChem CID: 73350268

Max Phase: Preclinical

Molecular Formula: C223H344N66O72

Molecular Weight: 5101.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)cc(=O)oc2c1

Standard InChI:  InChI=1S/C223H344N66O72/c1-108(2)83-148(270-186(321)117(15)252-203(338)157(96-177(308)309)271-187(322)116(14)251-188(323)139(50-36-80-242-221(235)236)264-213(348)159(98-179(312)313)282-215(350)160(99-180(314)315)281-207(342)151(86-111(7)8)274-200(335)146(65-71-175(304)305)269-219(354)164(106-292)286-208(343)152(87-112(9)10)273-194(329)136(46-25-32-76-227)259-199(334)144(62-68-169(231)297)266-214(349)158(97-178(310)311)280-197(332)141(52-38-82-244-223(239)240)261-198(333)142(254-118(16)294)64-70-174(302)303)205(340)265-143(61-67-168(230)296)189(324)250-113(11)183(318)248-103-173(301)255-133(49-28-35-79-241-172(300)91-120-92-181(316)361-167-94-125(360-17)58-59-128(120)167)190(325)284-163(105-291)218(353)268-145(63-69-170(232)298)201(336)283-161(102-247-131-60-55-123(288(356)357)93-166(131)289(358)359)216(351)267-147(66-72-176(306)307)202(337)285-165(107-293)220(355)287-162(104-290)217(352)253-114(12)184(319)249-115(13)185(320)257-134(44-23-30-74-225)193(328)272-150(85-110(5)6)206(341)262-135(45-24-31-75-226)191(326)260-140(51-37-81-243-222(237)238)192(327)258-137(47-26-33-77-228)195(330)276-153(88-119-53-56-124(295)57-54-119)209(344)277-155(90-122-101-246-130-42-21-19-40-127(122)130)211(346)278-154(89-121-100-245-129-41-20-18-39-126(121)129)210(345)263-138(48-27-34-78-229)196(331)279-156(95-171(233)299)212(347)275-149(84-109(3)4)204(339)256-132(182(234)317)43-22-29-73-224/h18-21,39-42,53-60,92-94,100-101,108-117,132-165,245-247,290-293,295H,22-38,43-52,61-91,95-99,102-107,224-229H2,1-17H3,(H2,230,296)(H2,231,297)(H2,232,298)(H2,233,299)(H2,234,317)(H,241,300)(H,248,318)(H,249,319)(H,250,324)(H,251,323)(H,252,338)(H,253,352)(H,254,294)(H,255,301)(H,256,339)(H,257,320)(H,258,327)(H,259,334)(H,260,326)(H,261,333)(H,262,341)(H,263,345)(H,264,348)(H,265,340)(H,266,349)(H,267,351)(H,268,353)(H,269,354)(H,270,321)(H,271,322)(H,272,328)(H,273,329)(H,274,335)(H,275,347)(H,276,330)(H,277,344)(H,278,346)(H,279,331)(H,280,332)(H,281,342)(H,282,350)(H,283,336)(H,284,325)(H,285,337)(H,286,343)(H,287,355)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H4,235,236,242)(H4,237,238,243)(H4,239,240,244)/t113-,114-,115-,116-,117-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-/m0/s1

Standard InChI Key:  WQESDHGQDDBTMK-ZTXXCGLOSA-N

Alternative Forms

1. Parent:

   

   ALA2372408

   ---

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: 5101.59

Molecular Weight (Monoisotopic): 5098.5285

AlogP: ┄

#Rotatable Bonds: ┄

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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. Salzameda NT, Barbieri JT, Janda KD..  (2009)  Synthetic substrate for application in both high and low throughput assays for botulinum neurotoxin B protease inhibitors.,  19  (20): [PMID:19747823] [10.1016/j.bmcl.2009.08.079]

Source

Source(1):

• Scientific Literature