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CAS 87403-73-4 PHM-27 (HUMAN) molecular structure lightbox
CAS RN: 87403-73-4

PHM-27 (HUMAN)

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  • Product code: starshine_CAS87403-73-4
  • Purity/Analytical Methods: >99.0%
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87403-73-4 / (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 87403-73-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87403-73-4
Multi CAS
Yes
Molecular Formula
C135H214N34O40S
Molecular Weight
2985.400000
Exact Mass
2984.551084
InChI
InChI=1S/C135H214N34O40S/c1-68(2)49-89(155-124(198)92(52-71(7)8)156-118(192)86(35-25-28-47-138)152-131(205)100(64-171)166-127(201)94(54-77-29-19-17-20-30-77)161-128(202)98(59-108(183)184)162-133(207)102(66-173)167-135(209)110(76(15)174)169-129(203)96(55-78-31-21-18-22-32-78)163-134(208)109(73(11)12)168-105(178)62-144-116(190)97(58-107(181)182)154-113(187)74(13)146-114(188)82(139)57-80-60-142-67-145-80)115(189)143-61-104(177)148-87(40-42-103(140)176)120(194)157-93(53-72(9)10)125(199)165-99(63-170)130(204)147-75(14)112(186)150-84(33-23-26-45-136)117(191)151-85(34-24-27-46-137)119(193)160-95(56-79-36-38-81(175)39-37-79)126(200)158-91(51-70(5)6)123(197)153-88(41-43-106(179)180)121(195)164-101(65-172)132(206)159-90(50-69(3)4)122(196)149-83(111(141)185)44-48-210-16/h17-22,29-32,36-39,60,67-76,82-102,109-110,170-175H,23-28,33-35,40-59,61-66,136-139H2,1-16H3,(H2,140,176)(H2,141,185)(H,142,145)(H,143,189)(H,144,190)(H,146,188)(H,147,204)(H,148,177)(H,149,196)(H,150,186)(H,151,191)(H,152,205)(H,153,197)(H,154,187)(H,155,198)(H,156,192)(H,157,194)(H,158,200)(H,159,206)(H,160,193)(H,161,202)(H,162,207)(H,163,208)(H,164,195)(H,165,199)(H,166,201)(H,167,209)(H,168,178)(H,169,203)(H,179,180)(H,181,182)(H,183,184)/t74-,75-,76+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,109-,110-/m0/s1
InChIKey
YLBIOQUUAYXLJJ-WZUUGAJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
210
Aromatic heavy atom count
23
Fraction Csp3
0.61
Rotatable bonds
102
H-bond acceptors
43
H-bond donors
42
Molar refractivity
758.92
TPSA
1208.82

LogP / Solubility

WLOGP
-11.44
MLOGP
-9.73
XLogP3
-12.1
Consensus LogP
-11.09
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-15.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.81
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)
-29.05

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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