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CAS 509151-65-9 BOMBINAKININ M molecular structure lightbox
CAS RN: 509151-65-9

BOMBINAKININ M

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS509151-65-9
  • Purity/Analytical Methods: >99.0%
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509151-65-9 / (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoic acid

Standard CAS: 509151-65-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
509151-65-9
Multi CAS
Yes
Molecular Formula
C100H159N31O24
Molecular Weight
2179.500000
Exact Mass
2179.220780
InChI
InChI=1S/C100H159N31O24/c1-5-57(4)80(126-84(141)62(29-13-15-39-102)119-90(147)73-35-21-44-128(73)94(151)69(48-56(2)3)124-81(138)60(103)51-79(136)137)92(149)123-68(52-76(104)133)87(144)118-63(30-16-40-111-98(105)106)83(140)117-61(28-12-14-38-101)82(139)115-54-78(135)127-43-19-34-72(127)89(146)120-64(31-17-41-112-99(107)108)93(150)131-47-23-37-75(131)96(153)130-46-20-33-71(130)88(145)114-53-77(134)116-66(49-58-24-8-6-9-25-58)85(142)125-70(55-132)95(152)129-45-22-36-74(129)91(148)122-67(50-59-26-10-7-11-27-59)86(143)121-65(97(154)155)32-18-42-113-100(109)110/h6-11,24-27,56-57,60-75,80,132H,5,12-23,28-55,101-103H2,1-4H3,(H2,104,133)(H,114,145)(H,115,139)(H,116,134)(H,117,140)(H,118,144)(H,119,147)(H,120,146)(H,121,143)(H,122,148)(H,123,149)(H,124,138)(H,125,142)(H,126,141)(H,136,137)(H,154,155)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-/m0/s1
InChIKey
ZEEWOWMYALYVCG-UOGIEMGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
155
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
65
H-bond acceptors
28
H-bond donors
29
Molar refractivity
562.16
TPSA
881.53

LogP / Solubility

WLOGP
-8.11
MLOGP
-6.9
XLogP3
-9.7
Consensus LogP
-8.24
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-11.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.89
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)
-21.78

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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