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CAS 597562-32-8 ANTIBACTERIAL PROTEIN LL-37 AMIDE (HUMAN) molecular structure lightbox
CAS RN: 597562-32-8

ANTIBACTERIAL PROTEIN LL-37 AMIDE (HUMAN)

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6 package records5 with current stock1 grade group
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Batchno.20250518 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS597562-32-8
  • Purity/Analytical Methods: >99.0%
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597562-32-8 / (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

Standard CAS: 597562-32-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
597562-32-8
Multi CAS
Yes
Molecular Formula
C205H341N61O52
Molecular Weight
4492.000000
Exact Mass
4491.598120
InChI
InChI=1S/C205H341N61O52.C2HF3O2/c1-20-114(16)162(262-180(298)128(66-40-46-86-211)236-177(295)135(74-78-155(274)275)244-171(289)125(63-37-43-83-208)242-193(311)149(107-268)259-175(293)126(64-38-44-84-209)235-172(290)129(67-47-87-226-201(216)217)241-186(304)142(98-119-55-29-24-30-56-119)253-188(306)144(100-121-59-33-26-34-60-121)254-190(308)146(102-158(280)281)234-154(273)104-231-168(286)138(94-109(6)7)249-167(285)122(212)93-108(4)5)195(313)232-105-153(272)233-123(61-35-41-81-206)169(287)243-136(75-79-156(276)277)178(296)252-141(97-118-53-27-23-28-54-118)185(303)239-124(62-36-42-82-207)170(288)237-131(69-49-89-228-203(220)221)182(300)264-164(116(18)22-3)198(316)260-160(112(12)13)196(314)247-134(73-77-151(213)270)176(294)238-132(70-50-90-229-204(222)223)181(299)263-163(115(17)21-2)197(315)246-127(65-39-45-85-210)173(291)257-147(103-159(282)283)191(309)255-143(99-120-57-31-25-32-58-120)187(305)250-139(95-110(8)9)184(302)240-130(68-48-88-227-202(218)219)174(292)256-145(101-152(214)271)189(307)251-140(96-111(10)11)192(310)261-161(113(14)15)200(318)266-92-52-72-150(266)194(312)245-133(71-51-91-230-205(224)225)183(301)265-165(117(19)269)199(317)248-137(76-80-157(278)279)179(297)258-148(106-267)166(215)284;3-2(4,5)1(6)7/h23-34,53-60,108-117,122-150,160-165,267-269H,20-22,35-52,61-107,206-212H2,1-19H3,(H2,213,270)(H2,214,271)(H2,215,284)(H,231,286)(H,232,313)(H,233,272)(H,234,273)(H,235,290)(H,236,295)(H,237,288)(H,238,294)(H,239,303)(H,240,302)(H,241,304)(H,242,311)(H,243,287)(H,244,289)(H,245,312)(H,246,315)(H,247,314)(H,248,317)(H,249,285)(H,250,305)(H,251,307)(H,252,296)(H,253,306)(H,254,308)(H,255,309)(H,256,292)(H,257,291)(H,258,297)(H,259,293)(H,260,316)(H,261,310)(H,262,298)(H,263,299)(H,264,300)(H,265,301)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H4,216,217,226)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230);(H,6,7)/t114-,115-,116-,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-;/m0./s1
InChIKey
YCAOMMPDUJYSPT-YLLLKHBJSA-N

Computed Properties

Structural Parameters

Heavy atom count
318
Aromatic heavy atom count
24
Fraction Csp3
0.64
Rotatable bonds
161
H-bond acceptors
59
H-bond donors
68
Molar refractivity
1164.48
TPSA
1906.91

LogP / Solubility

WLOGP
-15.23
MLOGP
-12.89
XLogP3
-19
Consensus LogP
-15.71
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-25.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-35.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-40.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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