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CAS 99287-08-8 HUMAN NEUTROPHIL PEPTIDE-1 molecular structure lightbox
CAS RN: 99287-08-8

HUMAN NEUTROPHIL PEPTIDE-1

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  • Product code: starshine_CAS99287-08-8
  • Purity/Analytical Methods: >99.0%
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99287-08-8 / (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Standard CAS: 99287-08-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99287-08-8
Multi CAS
Yes
Molecular Formula
C150H228N44O38S6
Molecular Weight
3448.100000
Exact Mass
3446.561901
InChI
InChI=1S/C150H222N44O38S6/c1-14-74(6)116-142(227)171-78(10)121(206)166-64-112(200)173-97(49-51-115(203)204)129(214)175-93(32-23-53-162-148(155)156)127(212)174-94(33-24-54-163-149(157)158)128(213)180-99(59-83-36-42-87(196)43-37-83)125(210)168-66-114(202)190-119(81(13)195)144(229)188-108-71-236-233-68-105-136(221)176-95(34-25-55-164-150(159)160)130(215)193-118(76(8)16-3)145(230)194-56-26-35-110(194)141(226)170-80(12)123(208)185-107(139(224)191-116)70-235-234-69-106(138(223)189-109(146(231)232)72-238-237-67-104(184-120(205)77(9)151)137(222)181-101(135(220)186-105)60-84-38-44-88(197)45-39-84)187-134(219)100(58-82-27-18-17-19-28-82)178-122(207)79(11)169-131(216)103(62-86-63-165-91-30-21-20-29-90(86)91)182-132(217)98(57-73(4)5)179-126(211)92(31-22-52-161-147(153)154)172-113(201)65-167-124(209)96(48-50-111(152)199)177-133(218)102(61-85-40-46-89(198)47-41-85)183-143(228)117(75(7)15-2)192-140(108)225/h17-21,27-30,36-47,63,73-81,92-110,116-119,165,195-198H,14-16,22-26,31-35,48-62,64-72,151H2,1-13H3,(H2,152,199)(H,166,206)(H,167,209)(H,168,210)(H,169,216)(H,170,226)(H,171,227)(H,172,201)(H,173,200)(H,174,212)(H,175,214)(H,176,221)(H,177,218)(H,178,207)(H,179,211)(H,180,213)(H,181,222)(H,182,217)(H,183,228)(H,184,205)(H,185,208)(H,186,220)(H,187,219)(H,188,229)(H,189,223)(H,190,202)(H,191,224)(H,192,225)(H,193,215)(H,203,204)(H,231,232)(H4,153,154,161)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)
InChIKey
KRJOFJHOZZPBKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
238
Aromatic heavy atom count
33
Fraction Csp3
0.55
Rotatable bonds
105
H-bond acceptors
47
H-bond donors
55
Molar refractivity
892.44
TPSA
1323.13

LogP / Solubility

WLOGP
-10.92
MLOGP
-9.22
XLogP3
-5
Consensus LogP
-8.38
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-19.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.61
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)
-31.51

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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