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CAS 258338-12-4 GHRELIN (RAT) molecular structure lightbox
CAS RN: 258338-12-4

GHRELIN (RAT)

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  • Product code: starshine_CAS258338-12-4
  • Purity/Analytical Methods: >99.0%
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258338-12-4 / (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-octanoyloxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 258338-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258338-12-4
Multi CAS
No
Molecular Formula
C147H245N45O42
Molecular Weight
3314.800000
Exact Mass
3313.845232
SMILES
CCCCCCCC(=O)OC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)CN
InChI
InChI=1S/C147H245N45O42/c1-8-9-10-11-15-45-118(205)234-78-106(188-135(222)103(75-193)168-115(200)73-153)137(224)184-101(71-84-32-13-12-14-33-84)133(220)183-100(70-81(4)5)132(219)187-105(77-195)143(230)190-66-29-42-108(190)139(226)178-95(51-57-117(203)204)129(216)185-102(72-85-74-162-79-165-85)134(221)177-93(48-54-113(156)198)128(215)171-86(34-16-21-58-148)121(208)166-82(6)119(206)170-91(46-52-111(154)196)126(213)175-92(47-53-112(155)197)127(214)173-90(39-26-63-163-146(158)159)123(210)172-88(36-18-23-60-150)122(209)176-94(50-56-116(201)202)130(217)186-104(76-194)136(223)174-89(37-19-24-61-151)124(211)179-96(38-20-25-62-152)141(228)192-68-31-44-110(192)144(231)191-67-30-41-107(191)138(225)167-83(7)120(207)169-87(35-17-22-59-149)125(212)182-99(69-80(2)3)131(218)180-97(49-55-114(157)199)142(229)189-65-28-43-109(189)140(227)181-98(145(232)233)40-27-64-164-147(160)161/h12-14,32-33,74,79-83,86-110,193-195H,8-11,15-31,34-73,75-78,148-153H2,1-7H3,(H2,154,196)(H2,155,197)(H2,156,198)(H2,157,199)(H,162,165)(H,166,208)(H,167,225)(H,168,200)(H,169,207)(H,170,206)(H,171,215)(H,172,210)(H,173,214)(H,174,223)(H,175,213)(H,176,209)(H,177,221)(H,178,226)(H,179,211)(H,180,218)(H,181,227)(H,182,212)(H,183,220)(H,184,224)(H,185,216)(H,186,217)(H,187,219)(H,188,222)(H,201,202)(H,203,204)(H,232,233)(H4,158,159,163)(H4,160,161,164)/t82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1
InChIKey
ZVAOOKCCUBGSMI-MXAPAKLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
234
Aromatic heavy atom count
11
Fraction Csp3
0.69
Rotatable bonds
116
H-bond acceptors
48
H-bond donors
46
Molar refractivity
838.61
TPSA
1430.39

LogP / Solubility

WLOGP
-14.67
MLOGP
-12.54
XLogP3
-18.7
Consensus LogP
-15.3
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-16.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.95
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)
-33.36

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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